4-(8-methoxyquinolin-5-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 820926
• 分子式: C23H19N5O
• 平均质量: 381.42986
• 单一同位素质量: 381.15896025
• SMILES: c1(c2c3c(nccc3)c(cc2)OC)c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: COc1ccc(c2c1nccc2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C23H19N5O/c1-29-20-7-6-16(17-5-3-10-25-22(17)20)19-12-21(28-23-18(19)8-11-26-23)27-14-15-4-2-9-24-13-15/h2-13H,14H2,1H3,(H2,26,27,28)
• InChIKey: HNTKCHVLPYBBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxyquinolin-5-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(8-methoxyquinolin-5-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(8-methoxyquinolin-5-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.037686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.80633
• LogD (pH = 7.4): 3.4266222
• Log P: 3.4430425
• 摩尔折射率: 113.4239 cm^3
• 极化性: 45.84007 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5