5-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 400051
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C17H20N4O4/c1-4-12-9(2)7-10(15(22)20(12)3)16(23)21-6-5-11-13(19-8-18-11)14(21)17(24)25/h7-8,14H,4-6H2,1-3H3,(H,18,19)(H,24,25)
• InChIKey: JPLQJBIRVGAFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.219527
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5324525
• LogD (pH = 7.4): -2.782616
• Log P: -1.4506953
• 摩尔折射率: 91.5798 cm^3
• 极化性: 33.996197 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.55
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 3