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

• ChemBase编号: 602473
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1nccc(c1)OC)CCOCC
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1nccc(c1)OC
• InChI: InChI=1S/C18H20N4O5/c1-3-27-7-6-21-16-15(8-12(10-20-16)17(23)24)22(18(21)25)11-13-9-14(26-2)4-5-19-13/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,23,24)
• InChIKey: CDJCZJQJSWZZGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.711852
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.71305275
• LogD (pH = 7.4): -2.0994408
• Log P: -0.5426176
• 摩尔折射率: 95.8282 cm^3
• 极化性: 36.407158 Å^3
• 极化表面积: 105.09 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: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.46
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 8