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

• ChemBase编号: 424633
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(Cl)cccc2)c1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C)C)C
• InChI: InChI=1S/C19H21ClN4O2/c1-12(2)9-22(3)18(25)15-10-24-11-16(13-7-5-6-8-14(13)20)23(4)19(26)17(24)21-15/h5-8,10-12H,9H2,1-4H3
• InChIKey: IKEIKQVKNSYIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N,7-dimethyl-N-(2-methylpropyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N,7-dimethyl-N-(2-methylpropyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-chlorophenyl)-N-isobutyl-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): 2.7708242
• LogD (pH = 7.4): 2.7708242
• Log P: 2.7708242
• 摩尔折射率: 102.399 cm^3
• 极化性: 38.22779 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.6
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4