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

• ChemBase编号: 547093
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)NC(CCC)C
• Canonical SMILES: CCCC(NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C)C
• InChI: InChI=1S/C19H21ClN4O2/c1-4-7-12(2)21-18(25)15-10-24-11-16(13-8-5-6-9-14(13)20)23(3)19(26)17(24)22-15/h5-6,8-12H,4,7H2,1-3H3,(H,21,25)
• InChIKey: BEBLRJUJENFIJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.043319
• LogD (pH = 7.4): 3.043319
• Log P: 3.043319
• 摩尔折射率: 102.0505 cm^3
• 极化性: 38.22789 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.93
• LOG S: -4.42
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 5