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CAS No. : | 693228-63-6 | MDL No. : | MFCD14155805 |
Formula : | C18H20N6OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GPSZYOIFQZPWEJ-UHFFFAOYSA-N |
M.W : | 368.46 | Pubchem ID : | 6420138 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 17 |
Fraction Csp3 : | 0.28 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 107.78 |
TPSA : | 117.43 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.69 cm/s |
Log Po/w (iLOGP) : | 2.64 |
Log Po/w (XLOGP3) : | 2.61 |
Log Po/w (WLOGP) : | 2.7 |
Log Po/w (MLOGP) : | 0.93 |
Log Po/w (SILICOS-IT) : | 2.92 |
Consensus Log Po/w : | 2.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.99 |
Solubility : | 0.0378 mg/ml ; 0.000103 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.73 |
Solubility : | 0.00693 mg/ml ; 0.0000188 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.8 |
Solubility : | 0.000588 mg/ml ; 0.0000016 mol/l |
Class : | Moderately soluble |
PAINS : | 1.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
By condensation between iV-[5-(3-dimethylamino-acryloyl)-4-methyl-thiazol-2-yl]- iV^V-dimethyl-formamidine (prepared from l-(2-amino-4-methyl-thiazol-5-yl)- ethanone and iV,iV-dimethylformamide dimethylacetal) and JV-(4-morpholin-4-yl- phenyl)-guanidine nitrate. Yellow solid. M.p. 300 - 304 0C: 1H-NMR (DMSO-d6) δ: 2.46 (s, 3H, CH3), 3.07 (m, 4H, CH2), 3.76 (m, 4H, CH2), 6.85 (d, IH, J = 5.3 Hz, pyrimidinyl-H), 6.92 (m, 2H, Ph-H), 7.53 (br. s, IH, NH), 7.67 (m, 2H, Ph-H), 8.30 (d, IH, J= 5.4 Hz, pyrimidinyl-H), 9.25 (br. s, IH, NH). MS (ESI+) m/z 369 [M+H]+ (Ci8H20N6OS requires 368.5). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.1 Example 2 [4-(2-Amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-(4-morpholin-4-yl-phenyl)-amine [1] Example 2 [4-(2-Amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-(4-morpholin-4-yl-phenyl)-amine [1]. By condensation between N- [5- (3-dimethylamino-acryloyl)-4-methyl-thiazol-2-yl]-N, N DIMETHYL-FORMAMIDINE (prepared from 1- (2-AMINO-4-METHYL-THIAZOL-5-YL)-ETHANONE and N, N-DIMETHYLFORMAMIDE dimethylacetal) and N- (4-MORPHOLIN-4-YL-PHENYL)-GUANIDINE nitrate. Yellow solid. M. p. 300-304 °C : LH-NMR (DMSO-D6) D : 2. 46 (s, 3H, CH3), 3.07 (m, 4H, CH2), 3.76 (m, 4H, CH2), 6.85 (d, 1H, J= 5.3 Hz, pyrimidinyl-H), 6.92 (m, 2H, Ph-H), 7.53 (br. s, 1H, NH), 7.67 (M, 2H, Ph-H), 8.30 (d, 1H, J= 5.4 Hz, PYRIMIDINYL-H), 9.25 (br. s, 1H, NH). MS (EST) m/z 369 [M+H]'*' (CISH2ON60S requires 368.5). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 4-morpholino-4-yl-phenylamine; CYANAMID In ethanol; water Heating; Acidic conditions; Stage #2: N'-(5-(3-(dimethylamino)acryloyl)-4-methylthiazol-2-yl)-N,N-dimethylformimid amide With sodium hydroxide In ethyl methyl ether at 125℃; for 22h; Inert atmosphere; |