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

• ChemBase编号: 687396
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(=O)O)cc1)NCc1ncccc1
• Canonical SMILES: OC(=O)c1ccc(nc1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H15N5O2/c25-19(26)12-4-5-16(22-10-12)15-9-17(24-18-14(15)6-8-21-18)23-11-13-3-1-2-7-20-13/h1-10H,11H2,(H,25,26)(H2,21,23,24)
• InChIKey: HVPRRQMHCGNLLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2060244
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.57099205
• LogD (pH = 7.4): -0.861068
• Log P: 0.80885476
• 摩尔折射率: 97.2445 cm^3
• 极化性: 38.030304 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: 1.42
• LOG S: -1.63
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5