2-oxo-3-(pentan-3-yl)-1-[3-(pyridin-3-yl)propyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 546613
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCCc1cnccc1)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)O)CCCc1cccnc1)CC
• InChI: InChI=1S/C20H24N4O3/c1-3-16(4-2)24-18-17(11-15(13-22-18)19(25)26)23(20(24)27)10-6-8-14-7-5-9-21-12-14/h5,7,9,11-13,16H,3-4,6,8,10H2,1-2H3,(H,25,26)
• InChIKey: BBYOVUSQHBOSEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-3-(pentan-3-yl)-1-[3-(pyridin-3-yl)propyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 2-oxo-3-(pentan-3-yl)-1-[3-(pyridin-3-yl)propyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-(1-ethylpropyl)-2-oxo-1-(3-pyridin-3-ylpropyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6928837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7465518
• LogD (pH = 7.4): 0.17945091
• Log P: 2.3428736
• 摩尔折射率: 101.6665 cm^3
• 极化性: 38.638256 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.47
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 8