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

• ChemBase编号: 340270
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(ncc1)C)NCc1cnccc1
• Canonical SMILES: Cc1nccc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H17N5/c1-13-9-15(4-7-21-13)17-10-18(24-19-16(17)5-8-22-19)23-12-14-3-2-6-20-11-14/h2-11H,12H2,1H3,(H2,22,23,24)
• InChIKey: UQECWEXNDJLNMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.044278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5083071
• LogD (pH = 7.4): 2.3352895
• Log P: 2.356757
• 摩尔折射率: 95.474 cm^3
• 极化性: 37.526474 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.18
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4