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

• ChemBase编号: 738625
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(Cl)cccc2)c1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C)CC
• InChI: InChI=1S/C18H19ClN4O3/c1-3-22(8-9-24)17(25)14-10-23-11-15(12-6-4-5-7-13(12)19)21(2)18(26)16(23)20-14/h4-7,10-11,24H,3,8-9H2,1-2H3
• InChIKey: LPYFNFDKESKXQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1932269
• LogD (pH = 7.4): 1.1932269
• Log P: 1.1932269
• 摩尔折射率: 99.6957 cm^3
• 极化性: 37.049873 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.573582

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.33
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 5