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

• ChemBase编号: 681777
• 分子式: C16H15ClN4O3
• 平均质量: 346.7683
• 单一同位素质量: 346.08326804
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C
• InChI: InChI=1S/C16H15ClN4O3/c1-20-13(10-4-2-3-5-11(10)17)9-21-8-12(15(23)18-6-7-22)19-14(21)16(20)24/h2-5,8-9,22H,6-7H2,1H3,(H,18,23)
• InChIKey: QVZAFRACECGVNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.903266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6127429
• LogD (pH = 7.4): 0.61274284
• Log P: 0.61274296
• 摩尔折射率: 90.0504 cm^3
• 极化性: 33.392338 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.16
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 4