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

• ChemBase编号: 792177
• 分子式: C20H21ClN4O3
• 平均质量: 400.85874
• 单一同位素质量: 400.13021823
• SMILES: n1(c(cn2c(nc(c2)C(=O)N(CCO)C)c1=O)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: OCCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC1CC1)C
• InChI: InChI=1S/C20H21ClN4O3/c1-23(8-9-26)19(27)16-11-24-12-17(14-4-2-3-5-15(14)21)25(10-13-6-7-13)20(28)18(24)22-16/h2-5,11-13,26H,6-10H2,1H3
• InChIKey: QNDIOMCZOPYXDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6169963
• LogD (pH = 7.4): 1.6169963
• Log P: 1.6169963
• 摩尔折射率: 106.8891 cm^3
• 极化性: 39.99696 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.84
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 6