Name: EPZ020411
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212651135
Cas No:1700663-41-7
常用名:EPZ020411
IUPAC:methyl[2-(methylamino)ethyl][(3-{4-[(1r,3r)-3-[2-(oxan-4-yl)ethoxy]cyclobutoxy]phenyl}-1H-pyrazol-4-yl)methyl]amine
IUPAC:methyl[2-(methylamino)ethyl][(3-{4-[(1r,3r)-3-[2-(oxan-4-yl)ethoxy]cyclobutoxy]phenyl}-1H-pyrazol-4-yl)methyl]amine
InChI key:QMDKVNSQXPVCRD-RQNOJGIXSA-N

分子式:C25H38N4O3
分子量:442.604
氢键供体数 (HBD):2
氢键受体数 (HBA):6
LogP:2.5391824
SMILES:CNCCN(C)Cc1c[nH]nc1-c1ccc(O[C@H]2C[C@@H](C2)OCCC2CCOCC2)cc1 |wU:17.17,wD:19.22,(.71,-11.87,;2.04,-12.64,;3.38,-11.87,;4.71,-12.64,;6.04,-11.87,;6.04,-10.33,;7.38,-12.64,;8.71,-11.87,;8.87,-10.34,;10.38,-10.02,;11.15,-11.35,;10.12,-12.49,;10.44,-14,;11.9,-14.48,;12.22,-15.98,;11.08,-17.01,;11.4,-18.52,;10.25,-19.55,;10.17,-21.09,;8.63,-21.01,;8.72,-19.47,;7.49,-22.04,;6.03,-21.56,;4.88,-22.59,;5.2,-24.1,;6.67,-24.57,;6.99,-26.08,;5.84,-27.11,;4.38,-26.64,;4.06,-25.13,;9.61,-16.54,;9.29,-15.03,)|
SMILES:CNCCN(C)Cc1c[nH]nc1-c1ccc(O[C@H]2C[C@@H](C2)OCCC2CCOCC2)cc1 |wU:17.17,wD:19.22,(.71,-11.87,;2.04,-12.64,;3.38,-11.87,;4.71,-12.64,;6.04,-11.87,;6.04,-10.33,;7.38,-12.64,;8.71,-11.87,;8.87,-10.34,;10.38,-10.02,;11.15,-11.35,;10.12,-12.49,;10.44,-14,;11.9,-14.48,;12.22,-15.98,;11.08,-17.01,;11.4,-18.52,;10.25,-19.55,;10.17,-21.09,;8.63,-21.01,;8.72,-19.47,;7.49,-22.04,;6.03,-21.56,;4.88,-22.59,;5.2,-24.1,;6.67,-24.57,;6.99,-26.08,;5.84,-27.11,;4.38,-26.64,;4.06,-25.13,;9.61,-16.54,;9.29,-15.03,)|

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