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

• ChemBase编号: 782601
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)O)cnc1)NCCN(C)C
• Canonical SMILES: CN(CCNc1cc(c2cncc(c2)C(=O)O)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C17H19N5O2/c1-22(2)6-5-19-15-8-14(13-3-4-20-16(13)21-15)11-7-12(17(23)24)10-18-9-11/h3-4,7-10H,5-6H2,1-2H3,(H,23,24)(H2,19,20,21)
• InChIKey: XVSHFHIEXXHFKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.684647
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4048959
• LogD (pH = 7.4): -1.3486496
• Log P: -1.3416595
• 摩尔折射率: 93.7021 cm^3
• 极化性: 36.384525 Å^3
• 极化表面积: 94.14 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: 3
• Log P: 1.36
• LOG S: -2.73
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 6