N-ethyl-N-(2-hydroxyethyl)-6-(4-methoxyphenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 767418
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)OC)c1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1)OC)C)CC
• InChI: InChI=1S/C19H22N4O4/c1-4-22(9-10-24)18(25)15-11-23-12-16(21(2)19(26)17(23)20-15)13-5-7-14(27-3)8-6-13/h5-8,11-12,24H,4,9-10H2,1-3H3
• InChIKey: NZYGSOSRPQWNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxyethyl)-6-(4-methoxyphenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-ethyl-N-(2-hydroxyethyl)-6-(4-methoxyphenyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-ethyl-N-(2-hydroxyethyl)-6-(4-methoxyphenyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.431511
• LogD (pH = 7.4): 0.431511
• Log P: 0.431511
• 摩尔折射率: 101.3541 cm^3
• 极化性: 37.669483 Å^3
• 极化表面积: 87.9 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.25
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6