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

• ChemBase编号: 725502
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1ncccc1OC
• Canonical SMILES: COc1cccnc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H17N5O/c1-25-16-5-3-8-21-18(16)15-10-17(24-19-14(15)6-9-22-19)23-12-13-4-2-7-20-11-13/h2-11H,12H2,1H3,(H2,22,23,24)
• InChIKey: WYRXXSVLOPDBMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.805897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.294842
• LogD (pH = 7.4): 2.4513485
• Log P: 2.4535658
• 摩尔折射率: 96.9737 cm^3
• 极化性: 38.255096 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: 2.0
• LOG S: -2.02
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5