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

• ChemBase编号: 476247
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1ncccn1)CCOCC
• Canonical SMILES: CCOCCn1c2ncc(cc2n(c1=O)Cc1ncccn1)C(=O)O
• InChI: InChI=1S/C16H17N5O4/c1-2-25-7-6-20-14-12(8-11(9-19-14)15(22)23)21(16(20)24)10-13-17-4-3-5-18-13/h3-5,8-9H,2,6-7,10H2,1H3,(H,22,23)
• InChIKey: CFWSZVRBCZOHTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7187183
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.56942165
• LogD (pH = 7.4): -2.120202
• Log P: 1.2129061
• 摩尔折射率: 88.2191 cm^3
• 极化性: 33.017086 Å^3
• 极化表面积: 108.75 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: 7
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.08
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 7