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

• ChemBase编号: 703819
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(c2cc(C(=O)O)ccc2OC)c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2cc(ccc2OC)C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H17N3O4/c1-24-14-3-2-10(17(22)23)8-13(14)12-9-15(18-6-7-21)20-16-11(12)4-5-19-16/h2-5,8-9,21H,6-7H2,1H3,(H,22,23)(H2,18,19,20)
• InChIKey: GGPNDUJJJJTYFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.201407
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.26616764
• LogD (pH = 7.4): -1.1205194
• Log P: 0.37815958
• 摩尔折射率: 90.5954 cm^3
• 极化性: 35.202137 Å^3
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 2.1
• LOG S: -3.38
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 6