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

• ChemBase编号: 672261
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c12nc(cc(c1cc[nH]2)c1cnc(cc1)OC)NCc1cnccc1
• Canonical SMILES: COc1ccc(cn1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H17N5O/c1-25-18-5-4-14(12-23-18)16-9-17(24-19-15(16)6-8-21-19)22-11-13-3-2-7-20-10-13/h2-10,12H,11H2,1H3,(H2,21,22,24)
• InChIKey: KMDHONGLRNNUKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.026784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0988119
• LogD (pH = 7.4): 2.649182
• Log P: 2.662173
• 摩尔折射率: 97.6592 cm^3
• 极化性: 38.247242 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: 2.45
• LOG S: -2.41
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5