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

• ChemBase编号: 854694
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCCOCC
• Canonical SMILES: CCOCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C18H22N4O4/c1-5-25-7-6-19-17(23)14-9-22-10-15(13-8-11(2)26-12(13)3)21(4)18(24)16(22)20-14/h8-10H,5-7H2,1-4H3,(H,19,23)
• InChIKey: ZSVGAZQGCBPAJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5480009
• LogD (pH = 7.4): 0.54800075
• Log P: 0.5480009
• 摩尔折射率: 97.5582 cm^3
• 极化性: 35.656986 Å^3
• 极化表面积: 89.6 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: 1.23
• LOG S: -2.86
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6