(2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-4-yl)methanol

• ChemBase编号: 419437
• 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)c1nccc(c1)CO)NCc1cnccc1
• Canonical SMILES: OCc1ccnc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H17N5O/c25-12-13-3-6-21-17(8-13)16-9-18(24-19-15(16)4-7-22-19)23-11-14-2-1-5-20-10-14/h1-10,25H,11-12H2,(H2,22,23,24)
• InChIKey: TXAXTXXGBMKSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-4-yl)methanol
• IUPAC传统名: (2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-4-yl)methanol
• 别名: (2-{6-[(3-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.503412
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6104721
• LogD (pH = 7.4): 1.8404026
• Log P: 1.8438873
• 摩尔折射率: 97.3264 cm^3
• 极化性: 38.18505 Å^3
• 极化表面积: 86.72 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: 3
• Log P: 0.72
• LOG S: -0.93
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 5