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

• ChemBase编号: 732720
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(=O)O)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(cn2)C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H14N4O3/c20-6-5-16-13-7-11(10-3-4-17-14(10)19-13)12-2-1-9(8-18-12)15(21)22/h1-4,7-8,20H,5-6H2,(H,21,22)(H2,16,17,19)
• InChIKey: MIDCUQTWLFGWEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4918947
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.70758325
• LogD (pH = 7.4): -2.1348426
• Log P: -0.34973606
• 摩尔折射率: 81.6033 cm^3
• 极化性: 31.794777 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: 0.6
• LOG S: -1.89
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 5