5-chloro-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxylic acid

• ChemBase编号: 662645
• 分子式: C19H14ClN5O2
• 平均质量: 379.79976
• 单一同位素质量: 379.08360239
• SMILES: c1(c2ncc(C(=O)O)cc2Cl)c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: Clc1cc(cnc1c1cc(NCc2ccccn2)nc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C19H14ClN5O2/c20-15-7-11(19(26)27)9-24-17(15)14-8-16(25-18-13(14)4-6-22-18)23-10-12-3-1-2-5-21-12/h1-9H,10H2,(H,26,27)(H2,22,23,25)
• InChIKey: VQGFNKOFFKBSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxylic acid
• 别名: 5-chloro-6-{6-[(2-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1762455
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1688552
• LogD (pH = 7.4): -0.30474645
• Log P: 1.6344647
• 摩尔折射率: 102.0493 cm^3
• 极化性: 39.920097 Å^3
• 极化表面积: 103.79 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: 5
• 质子供体: 3
• Log P: 2.56
• LOG S: -2.85
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5