N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-{1-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl}pyrimidin-2-amine

• ChemBase编号: 313148
• 分子式: C24H27N7O
• 平均质量: 429.51748
• 单一同位素质量: 429.22770852
• SMILES: c1ncc2c(c1)c(cn2C)c1nc(ncc1)Nc1ccc(cc1OC)N1CCN(CC1)C
• Canonical SMILES: COc1cc(ccc1Nc1nccc(n1)c1cn(c2c1ccnc2)C)N1CCN(CC1)C
• InChI: InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)
• InChIKey: ZYVXTMKTGDARKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-{1-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl}pyrimidin-2-amine
• IUPAC传统名: N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-{1-methylpyrrolo[2,3-c]pyridin-3-yl}pyrimidin-2-amine
• 别名: AZ191

理论计算性质

• Acid pKa: 13.215171
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6759974
• LogD (pH = 7.4): 2.5244656
• Log P: 3.1037807
• 摩尔折射率: 126.6869 cm^3
• 极化性: 50.00552 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: Free Base