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

• ChemBase编号: 749829
• 分子式: C20H16N4O2
• 平均质量: 344.36664
• 单一同位素质量: 344.12732577
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(=O)O)cc1)NCc1ncccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H16N4O2/c25-20(26)14-6-4-13(5-7-14)17-11-18(24-19-16(17)8-10-22-19)23-12-15-3-1-2-9-21-15/h1-11H,12H2,(H,25,26)(H2,22,23,24)
• InChIKey: IQTQTESFKUSNSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9755397
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4580809
• LogD (pH = 7.4): 0.36289734
• Log P: 1.5077287
• 摩尔折射率: 99.7734 cm^3
• 极化性: 38.932335 Å^3
• 极化表面积: 90.9 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: 3.02
• LOG S: -2.99
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5