3-(2-methylpropyl)-2-oxo-1-{1-[(pyridin-2-yl)carbamoyl]ethyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 349904
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)C(C(=O)Nc1ncccc1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)C(C(=O)Nc1ccccn1)C)C
• InChI: InChI=1S/C19H21N5O4/c1-11(2)10-23-16-14(8-13(9-21-16)18(26)27)24(19(23)28)12(3)17(25)22-15-6-4-5-7-20-15/h4-9,11-12H,10H2,1-3H3,(H,26,27)(H,20,22,25)
• InChIKey: WRLONLGQDWCAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-2-oxo-1-{1-[(pyridin-2-yl)carbamoyl]ethyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-(2-methylpropyl)-2-oxo-1-{1-[(pyridin-2-yl)carbamoyl]ethyl}imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-isobutyl-1-[1-methyl-2-oxo-2-(pyridin-2-ylamino)ethyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.540378
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.59304607
• LogD (pH = 7.4): -0.91959715
• Log P: 1.629795
• 摩尔折射率: 102.396 cm^3
• 极化性: 38.061462 Å^3
• 极化表面积: 115.73 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: 6
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.43
• 极化表面积: 119.11 Å^2
• 可自由旋转的化学键: 6