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

• ChemBase编号: 349513
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(c2cc(C(=O)O)ccc2C)c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2cc(ccc2C)C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H17N3O3/c1-10-2-3-11(17(22)23)8-13(10)14-9-15(18-6-7-21)20-16-12(14)4-5-19-16/h2-5,8-9,21H,6-7H2,1H3,(H,22,23)(H2,18,19,20)
• InChIKey: ZEEPSRJWJSAEER-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-methylbenzoic acid
• IUPAC传统名: 3-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-methylbenzoic acid
• 别名: 3-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 4.107862
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.75582224
• LogD (pH = 7.4): -0.35701984
• Log P: 0.81342584
• 摩尔折射率: 89.1734 cm^3
• 极化性: 34.445393 Å^3
• 极化表面积: 98.24 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: 4
• Log P: 2.75
• LOG S: -3.82
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 5