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

• ChemBase编号: 337218
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: n1(c(cn2c(nc(c2)C(=O)NC2CCC2)c1=O)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: O=C(c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC1CC1)NC1CCC1
• InChI: InChI=1S/C21H21ClN4O2/c22-16-7-2-1-6-15(16)18-12-25-11-17(20(27)23-14-4-3-5-14)24-19(25)21(28)26(18)10-13-8-9-13/h1-2,6-7,11-14H,3-5,8-10H2,(H,23,27)
• InChIKey: RBAZHYDCPCIIPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.048797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9935553
• LogD (pH = 7.4): 2.9935553
• Log P: 2.9935555
• 摩尔折射率: 107.5123 cm^3
• 极化性: 40.459236 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: 2.82
• LOG S: -4.5
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 5