6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-N-(1-propylcyclopropyl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 583470
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C20H24N4O3/c1-5-6-20(7-8-20)22-18(25)15-10-24-11-16(14-9-12(2)27-13(14)3)23(4)19(26)17(24)21-15/h9-11H,5-8H2,1-4H3,(H,22,25)
• InChIKey: GGKNYJADIXODBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-N-(1-propylcyclopropyl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-N-(1-propylcyclopropyl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2,5-dimethyl-3-furyl)-7-methyl-8-oxo-N-(1-propylcyclopropyl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.160497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9514006
• LogD (pH = 7.4): 1.9514006
• Log P: 1.9514008
• 摩尔折射率: 102.7405 cm^3
• 极化性: 37.87639 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.16
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 5