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

• ChemBase编号: 348892
• 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)c1cc(cnc1)OC)NCc1cnccc1
• Canonical SMILES: COc1cncc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H17N5O/c1-25-15-7-14(11-21-12-15)17-8-18(24-19-16(17)4-6-22-19)23-10-13-3-2-5-20-9-13/h2-9,11-12H,10H2,1H3,(H2,22,23,24)
• InChIKey: OPFPMUUKWBGVAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.617179
• LogD (pH = 7.4): 2.0590386
• Log P: 2.0677154
• 摩尔折射率: 97.3457 cm^3
• 极化性: 38.247963 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: 2.15
• LOG S: -2.15
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5