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

• ChemBase编号: 817573
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: c1(c2c(nc(c1)NCc1ccncc1)[nH]cc2)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H17N5/c1-13-11-21-8-4-15(13)17-10-18(24-19-16(17)5-9-22-19)23-12-14-2-6-20-7-3-14/h2-11H,12H2,1H3,(H2,22,23,24)
• InChIKey: QXDZDYXUSQKPBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.041545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9170202
• LogD (pH = 7.4): 2.7179604
• Log P: 2.7388082
• 摩尔折射率: 95.9237 cm^3
• 极化性: 37.525776 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