6-(4-methoxyphenyl)-7-methyl-N-(oxan-3-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 579615
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)OC)cc(n1)C(=O)NC1COCCC1
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)NC1CCCOC1
• InChI: InChI=1S/C20H22N4O4/c1-23-17(13-5-7-15(27-2)8-6-13)11-24-10-16(22-18(24)20(23)26)19(25)21-14-4-3-9-28-12-14/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,21,25)
• InChIKey: SGMDNEKVKNPDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-7-methyl-N-(oxan-3-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-methoxyphenyl)-7-methyl-N-(oxan-3-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(4-methoxyphenyl)-7-methyl-8-oxo-N-(tetrahydro-2H-pyran-3-yl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0175295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95971805
• LogD (pH = 7.4): 0.9597179
• Log P: 0.95971805
• 摩尔折射率: 103.6712 cm^3
• 极化性: 38.855736 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.65
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4