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

• ChemBase编号: 380562
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: c1(=O)n(c2c(n1CCOCC)ncc(c2)C(=O)O)C(C(=O)N1CCCC1)C
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)C(C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H24N4O5/c1-3-27-9-8-21-15-14(10-13(11-19-15)17(24)25)22(18(21)26)12(2)16(23)20-6-4-5-7-20/h10-12H,3-9H2,1-2H3,(H,24,25)
• InChIKey: IBVBZCFNAFEXFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.718264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.108871
• LogD (pH = 7.4): -2.6255744
• Log P: 0.67256314
• 摩尔折射率: 97.1666 cm^3
• 极化性: 36.752937 Å^3
• 极化表面积: 103.28 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: 1.66
• LOG S: -3.36
• 极化表面积: 106.66 Å^2
• 可自由旋转的化学键: 7