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

• ChemBase编号: 849642
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12nc(cc(c3cc(C(=O)O)cc(c3)O)c1cc[nH]2)NCCN(C)C
• Canonical SMILES: CN(CCNc1nc2[nH]ccc2c(c1)c1cc(O)cc(c1)C(=O)O)C
• InChI: InChI=1S/C18H20N4O3/c1-22(2)6-5-19-16-10-15(14-3-4-20-17(14)21-16)11-7-12(18(24)25)9-13(23)8-11/h3-4,7-10,23H,5-6H2,1-2H3,(H,24,25)(H2,19,20,21)
• InChIKey: UPKVWCDJEKCVQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6535494
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.53580266
• LogD (pH = 7.4): -0.439456
• Log P: -0.43050364
• 摩尔折射率: 97.8399 cm^3
• 极化性: 37.878513 Å^3
• 极化表面积: 101.48 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: 2.5
• LOG S: -3.24
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 6