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

• ChemBase编号: 787202
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)OC)c1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H24N4O3/c1-5-6-11-22(2)19(25)16-12-24-13-17(23(3)20(26)18(24)21-16)14-7-9-15(27-4)10-8-14/h7-10,12-13H,5-6,11H2,1-4H3
• InChIKey: JOXMGMWASFVXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-6-(4-methoxyphenyl)-N,7-dimethyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-butyl-6-(4-methoxyphenyl)-N,7-dimethyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-butyl-6-(4-methoxyphenyl)-N,7-dimethyl-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: 0
• LogD (pH = 5.5): 2.088704
• LogD (pH = 7.4): 2.088704
• Log P: 2.088704
• 摩尔折射率: 104.1868 cm^3
• 极化性: 38.857136 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6