1-[(6-chloropyridin-3-yl)methyl]-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 329627
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1cnc(Cl)cc1)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C17H17ClN4O3/c1-10(2)8-22-15-13(5-12(7-20-15)16(23)24)21(17(22)25)9-11-3-4-14(18)19-6-11/h3-7,10H,8-9H2,1-2H3,(H,23,24)
• InChIKey: OJMDEOHIDRWTAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7193692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0641924
• LogD (pH = 7.4): -0.45280764
• Log P: 2.8451018
• 摩尔折射率: 93.7054 cm^3
• 极化性: 35.110798 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 3.03
• LOG S: -4.42
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5