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

• ChemBase编号: 465398
• 分子式: C16H15ClN4O2
• 平均质量: 330.7689
• 单一同位素质量: 330.08835342
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(Cl)cccc2)c1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C)C
• InChI: InChI=1S/C16H15ClN4O2/c1-19(2)15(22)12-8-21-9-13(10-6-4-5-7-11(10)17)20(3)16(23)14(21)18-12/h4-9H,1-3H3
• InChIKey: TXCWIVGDMLOLET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N,N,7-trimethyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N,N,7-trimethyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-chlorophenyl)-N,N,7-trimethyl-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): 1.526521
• LogD (pH = 7.4): 1.526521
• Log P: 1.526521
• 摩尔折射率: 88.6548 cm^3
• 极化性: 32.728 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.09
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 2