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

• ChemBase编号: 842308
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c12nc(cc(c3cc(C(=O)O)cc(c3)O)c1cc[nH]2)NCc1ncccc1
• Canonical SMILES: Oc1cc(cc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C20H16N4O3/c25-15-8-12(7-13(9-15)20(26)27)17-10-18(24-19-16(17)4-6-22-19)23-11-14-3-1-2-5-21-14/h1-10,25H,11H2,(H,26,27)(H2,22,23,24)
• InChIKey: WKTWZCUIZVJMJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9140284
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.0882362
• LogD (pH = 7.4): -0.0864261
• Log P: 1.1589279
• 摩尔折射率: 101.7543 cm^3
• 极化性: 39.520008 Å^3
• 极化表面积: 111.13 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: 4
• Log P: 2.7
• LOG S: -2.25
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 5