6-(2-chlorophenyl)-N-(2,3-dihydroxypropyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 836510
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C)O
• InChI: InChI=1S/C17H17ClN4O4/c1-21-14(11-4-2-3-5-12(11)18)8-22-7-13(20-15(22)17(21)26)16(25)19-6-10(24)9-23/h2-5,7-8,10,23-24H,6,9H2,1H3,(H,19,25)
• InChIKey: NRIQBBODFSLSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-(2,3-dihydroxypropyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-(2,3-dihydroxypropyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-chlorophenyl)-N-(2,3-dihydroxypropyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6453085
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.017592018
• LogD (pH = 7.4): -0.017592229
• Log P: -0.017591998
• 摩尔折射率: 96.0129 cm^3
• 极化性: 35.890533 Å^3
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.15
• 极化表面积: 108.86 Å^2
• 可自由旋转的化学键: 5