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

• ChemBase编号: 478509
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)O
• InChI: InChI=1S/C18H22N4O5/c1-10-5-13(11(2)27-10)15-8-22-7-14(20-16(22)18(25)21(15)3)17(24)19-6-12(23)9-26-4/h5,7-8,12,23H,6,9H2,1-4H3,(H,19,24)
• InChIKey: HLUQFKSGKZTNRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43914202
• LogD (pH = 7.4): -0.43914223
• Log P: -0.43914202
• 摩尔折射率: 98.7721 cm^3
• 极化性: 36.326385 Å^3
• 极化表面积: 109.83 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: 6
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.33
• 极化表面积: 111.0 Å^2
• 可自由旋转的化学键: 6