6-(2-chlorophenyl)-N-ethyl-N,7-dimethyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 661311
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(Cl)cccc2)c1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccccc1Cl)C
• InChI: InChI=1S/C17H17ClN4O2/c1-4-20(2)16(23)13-9-22-10-14(11-7-5-6-8-12(11)18)21(3)17(24)15(22)19-13/h5-10H,4H2,1-3H3
• InChIKey: ONOGTXPNTQCHSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8833289
• LogD (pH = 7.4): 1.883329
• Log P: 1.883329
• 摩尔折射率: 93.4034 cm^3
• 极化性: 34.560028 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.65
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3