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

• ChemBase编号: 627134
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2c(Cl)cccc2)c1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC=C(C)C)C
• InChI: InChI=1S/C21H23ClN4O2/c1-5-24(4)20(27)17-12-25-13-18(15-8-6-7-9-16(15)22)26(11-10-14(2)3)21(28)19(25)23-17/h6-10,12-13H,5,11H2,1-4H3
• InChIKey: DJRQIWICSZUTNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-ethyl-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-ethyl-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-chlorophenyl)-N-ethyl-N-methyl-7-(3-methylbut-2-en-1-yl)-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): 3.244575
• LogD (pH = 7.4): 3.244575
• Log P: 3.244575
• 摩尔折射率: 112.5216 cm^3
• 极化性: 41.6547 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.72
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5