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

• ChemBase编号: 555731
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c1(c2c(nc(c1)NCc1ccncc1)[nH]cc2)c1c(cc(C(=O)O)cc1)O
• Canonical SMILES: Oc1cc(ccc1c1cc(NCc2ccncc2)nc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C20H16N4O3/c25-17-9-13(20(26)27)1-2-14(17)16-10-18(24-19-15(16)5-8-22-19)23-11-12-3-6-21-7-4-12/h1-10,25H,11H2,(H,26,27)(H2,22,23,24)
• InChIKey: HFOGWBBQRZAUAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5985749
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.0879581
• LogD (pH = 7.4): -0.14819786
• Log P: 1.0398995
• 摩尔折射率: 102.2765 cm^3
• 极化性: 39.523094 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: 2.32
• LOG S: -1.93
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 5