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

• ChemBase编号: 637518
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)O
• InChI: InChI=1S/C17H20N4O5/c1-9-4-12(10(2)26-9)14-7-21-6-13(16(24)18-5-11(23)8-22)19-15(21)17(25)20(14)3/h4,6-7,11,22-23H,5,8H2,1-3H3,(H,18,24)
• InChIKey: NUQPVGLWHONTHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.645303
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0822685
• LogD (pH = 7.4): -1.0822687
• Log P: -1.0822685
• 摩尔折射率: 94.0209 cm^3
• 极化性: 34.433884 Å^3
• 极化表面积: 120.83 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: 6
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.78
• 极化表面积: 122.0 Å^2
• 可自由旋转的化学键: 5