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

• ChemBase编号: 783542
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCC=C(C)C)CCOCC
• Canonical SMILES: CCOCCn1c2ncc(cc2n(c1=O)CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-4-24-9-8-20-15-14(10-13(11-18-15)16(21)22)19(17(20)23)7-5-6-12(2)3/h6,10-11H,4-5,7-9H2,1-3H3,(H,21,22)
• InChIKey: CZFJQWXWCRBGBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.718621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4484064
• LogD (pH = 7.4): -1.0684826
• Log P: 2.2295158
• 摩尔折射率: 91.3047 cm^3
• 极化性: 34.106255 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.36
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 8