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

• ChemBase编号: 314032
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2nc3ccccc3c(c2)C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H16N4O3/c24-8-7-20-17-10-13(12-5-6-21-18(12)23-17)16-9-14(19(25)26)11-3-1-2-4-15(11)22-16/h1-6,9-10,24H,7-8H2,(H,25,26)(H2,20,21,23)
• InChIKey: BVHJSSKFYKTXQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.483676
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.56084675
• LogD (pH = 7.4): -0.82423437
• Log P: 0.9702899
• 摩尔折射率: 97.6815 cm^3
• 极化性: 39.32803 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: 2.44
• LOG S: -4.93
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 5