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

• ChemBase编号: 705990
• 分子式: C22H25ClN4O2
• 平均质量: 412.9125
• 单一同位素质量: 412.16660374
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2c(Cl)cccc2)c1)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC=C(C)C)C
• InChI: InChI=1S/C22H25ClN4O2/c1-5-11-25(4)21(28)18-13-26-14-19(16-8-6-7-9-17(16)23)27(12-10-15(2)3)22(29)20(26)24-18/h6-10,13-14H,5,11-12H2,1-4H3
• InChIKey: IAUOKMPANDASQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxo-N-propyl-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxo-N-propylimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-chlorophenyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxo-N-propyl-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): 3.7670975
• LogD (pH = 7.4): 3.7670975
• Log P: 3.7670975
• 摩尔折射率: 117.0456 cm^3
• 极化性: 43.492233 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.28
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6