2-{[4-(4-hydroxy-2-methylquinolin-8-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid

• ChemBase编号: 341667
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c12c(c3c4c(nc(c3)NCC(=O)O)[nH]cc4)cccc1c(cc(n2)C)O
• Canonical SMILES: OC(=O)CNc1cc(c2c(n1)[nH]cc2)c1cccc2c1nc(C)cc2O
• InChI: InChI=1S/C19H16N4O3/c1-10-7-15(24)13-4-2-3-11(18(13)22-10)14-8-16(21-9-17(25)26)23-19-12(14)5-6-20-19/h2-8H,9H2,1H3,(H,22,24)(H,25,26)(H2,20,21,23)
• InChIKey: KLNYWWSDBDCXKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-hydroxy-2-methylquinolin-8-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• IUPAC传统名: {[4-(4-hydroxy-2-methylquinolin-8-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• 别名: {[4-(4-hydroxy-2-methylquinolin-8-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 4.072398
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.86204106
• LogD (pH = 7.4): -0.5279995
• Log P: 0.9874212
• 摩尔折射率: 97.162 cm^3
• 极化性: 39.249645 Å^3
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 2.15
• LOG S: -4.29
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 4