Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 1062368-24-4 | MDL No. : | MFCD17392570 |
Formula : | C25H22N6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CDOVNWNANFFLFJ-UHFFFAOYSA-N |
M.W : | 406.48 | Pubchem ID : | 25195294 |
Synonyms : |
DM-3189
|
Chemical Name : | 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline |
Num. heavy atoms : | 31 |
Num. arom. heavy atoms : | 25 |
Fraction Csp3 : | 0.16 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 130.52 |
TPSA : | 58.35 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.43 cm/s |
Log Po/w (iLOGP) : | 3.32 |
Log Po/w (XLOGP3) : | 3.31 |
Log Po/w (WLOGP) : | 3.26 |
Log Po/w (MLOGP) : | 2.9 |
Log Po/w (SILICOS-IT) : | 3.37 |
Consensus Log Po/w : | 3.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.84 |
Solubility : | 0.00582 mg/ml ; 0.0000143 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.21 |
Solubility : | 0.025 mg/ml ; 0.0000615 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -8.46 |
Solubility : | 0.0000014 mg/ml ; 0.0000000034 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.05 |
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 |
---|---|---|
86% | With hydrogen In methanol; dichloromethane at 20℃; for 4 h; | Next, 5percent Pd/C and 12 (20 mg, 0.37 mmol) in a mixture of MeOH (3 mL) and CH2Cl2 (2 mL) was de-gassed and then replaced under an atmosphere of <n="70"/>hydrogen at rt for 4 h. The reaction mixture was filtered and concentrated to give 13 (13 mg, 86percent). 1H NMR (DMSOd6) δ 9.75 (d, J= 2.2 Hz, I H), 9.40 (br.s, I H), 9.29 (d, J= 5.9 Hz, IH), 9.28 (d, J= 2.2 Hz, I H ), 9.07 (s, IH), 8.70 (d, J = 8.4 Hz, IH), 8.51 (d, J= 5.9 Hz, IH), 8.47 (d, J = 8.4 Hz, I H), 8.21 (t, J= 7.6 Hz, IH), 7.99 (t, J= 7.6 Hz, IH), 7.88 (d, J= 8.8 Hz, 2H), 7.19 (d, J = 8.8 Hz, 2H), 3.51 - 3.58 (m, 4H), 3.20 - 3.30 (m, 4H). |