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

• ChemBase编号: 595576
• 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)c1cc(C(=O)O)cnc1)NCc1ccncc1
• Canonical SMILES: OC(=O)c1cncc(c1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H15N5O2/c25-19(26)14-7-13(10-21-11-14)16-8-17(24-18-15(16)3-6-22-18)23-9-12-1-4-20-5-2-12/h1-8,10-11H,9H2,(H,25,26)(H2,22,23,24)
• InChIKey: VCMGRKNCYWGXNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7226043
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.13817158
• LogD (pH = 7.4): -1.0888318
• Log P: 0.09068929
• 摩尔折射率: 98.1387 cm^3
• 极化性: 38.02482 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: 1.56
• LOG S: -1.75
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5