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

• ChemBase编号: 819054
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(c2c(C(=O)O)cc(cc2)OC)c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2ccc(cc2C(=O)O)OC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H17N3O4/c1-24-10-2-3-11(14(8-10)17(22)23)13-9-15(18-6-7-21)20-16-12(13)4-5-19-16/h2-5,8-9,21H,6-7H2,1H3,(H,22,23)(H2,18,19,20)
• InChIKey: HBOXTHTUINYNFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9247625
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.100460686
• LogD (pH = 7.4): -1.1579496
• Log P: -0.045284692
• 摩尔折射率: 90.5954 cm^3
• 极化性: 35.201836 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: 1.47
• LOG S: -2.84
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 6