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

• ChemBase编号: 854921
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(C(=O)N2C(Cc3c(C2)nc[nH]3)C(=O)O)c(=O)n(c(cc1C)C)CC
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1Cc2nc[nH]c2CC1C(=O)O)C
• InChI: InChI=1S/C17H20N4O4/c1-4-20-10(3)5-9(2)14(15(20)22)16(23)21-7-12-11(18-8-19-12)6-13(21)17(24)25/h5,8,13H,4,6-7H2,1-3H3,(H,18,19)(H,24,25)
• InChIKey: QRHHWWOCXBRYMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6831968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9769071
• LogD (pH = 7.4): -3.2038014
• Log P: -1.8970277
• 摩尔折射率: 91.6542 cm^3
• 极化性: 33.997433 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: -0.18
• LOG S: -2.87
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 3