7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 785190
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(n2c(nc1)CN(C(=O)CCC(=O)c1ccc(cc1)OC)CC2)C(=O)N
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C18H20N4O4/c1-26-13-4-2-12(3-5-13)15(23)6-7-17(24)21-8-9-22-14(18(19)25)10-20-16(22)11-21/h2-5,10H,6-9,11H2,1H3,(H2,19,25)
• InChIKey: GBNAKCXCZZZIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[4-(4-methoxyphenyl)-4-oxobutanoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.848494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68808115
• LogD (pH = 7.4): -0.65991694
• Log P: -0.6595436
• 摩尔折射率: 94.2109 cm^3
• 极化性: 35.58317 Å^3
• 极化表面积: 107.52 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: 0.34
• LOG S: -3.4
• 极化表面积: 107.52 Å^2
• 可自由旋转的化学键: 6