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

• ChemBase编号: 325297
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1cnc(Cl)cc1)CCOCC
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C17H17ClN4O4/c1-2-26-6-5-21-15-13(7-12(9-20-15)16(23)24)22(17(21)25)10-11-3-4-14(18)19-8-11/h3-4,7-9H,2,5-6,10H2,1H3,(H,23,24)
• InChIKey: OODQHOPIFFCNPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7190259
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12940085
• LogD (pH = 7.4): -1.3874156
• Log P: 1.9106312
• 摩尔折射率: 95.7533 cm^3
• 极化性: 35.85052 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.82
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 7