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

• ChemBase编号: 603973
• 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)c1cc(C(=O)O)cnc1)NCCO
• Canonical SMILES: OCCNc1cc(c2cncc(c2)C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H14N4O3/c20-4-3-17-13-6-12(11-1-2-18-14(11)19-13)9-5-10(15(21)22)8-16-7-9/h1-2,5-8,20H,3-4H2,(H,21,22)(H2,17,18,19)
• InChIKey: KUJXDNDDACEPLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7446253
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.1085585
• LogD (pH = 7.4): -2.3897133
• Log P: -0.9916471
• 摩尔折射率: 81.9753 cm^3
• 极化性: 31.790455 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: 0.74
• LOG S: -2.01
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 5