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

• ChemBase编号: 569638
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)OC)c1)C(=O)N(C1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1)OC)C)C1CC1
• InChI: InChI=1S/C21H24N4O3/c1-4-11-25(15-7-8-15)20(26)17-12-24-13-18(23(2)21(27)19(24)22-17)14-5-9-16(28-3)10-6-14/h5-6,9-10,12-13,15H,4,7-8,11H2,1-3H3
• InChIKey: DZFDGIGPJQDIQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1097
• LogD (pH = 7.4): 2.1097
• Log P: 2.1097
• 摩尔折射率: 106.797 cm^3
• 极化性: 39.97226 Å^3

Provided by Chembridge

• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.31