2-methyl-8-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinolin-4-ol

• ChemBase编号: 506091
• 分子式: C23H19N5O
• 平均质量: 381.42986
• 单一同位素质量: 381.15896025
• SMILES: c12c(c3c4c(nc(c3)NCc3cnccc3)[nH]cc4)cccc1c(cc(n2)C)O
• Canonical SMILES: Cc1cc(O)c2c(n1)c(ccc2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C23H19N5O/c1-14-10-20(29)18-6-2-5-16(22(18)27-14)19-11-21(28-23-17(19)7-9-25-23)26-13-15-4-3-8-24-12-15/h2-12H,13H2,1H3,(H,27,29)(H2,25,26,28)
• InChIKey: FGZITDJXPARJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinolin-4-ol
• IUPAC传统名: 2-methyl-8-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinolin-4-ol
• 别名: 2-methyl-8-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.717738
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0163972
• LogD (pH = 7.4): 3.420375
• Log P: 3.4285185
• 摩尔折射率: 113.5331 cm^3
• 极化性: 45.68171 Å^3
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.17
• LOG S: -4.5
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 4