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

• ChemBase编号: 377242
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)c1nc2n(c1)cc(n(c2=O)C)c1cc(oc1C)C)CCO
• InChI: InChI=1S/C18H22N4O5/c1-11-8-13(12(2)27-11)15-10-22-9-14(19-16(22)18(26)20(15)3)17(25)21(4-6-23)5-7-24/h8-10,23-24H,4-7H2,1-3H3
• InChIKey: GQJQVYZCZQUSGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.272399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9183595
• LogD (pH = 7.4): -0.9183595
• Log P: -0.9183595
• 摩尔折射率: 99.2474 cm^3
• 极化性: 36.257748 Å^3
• 极化表面积: 112.04 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: -0.99
• LOG S: -2.39
• 极化表面积: 113.21 Å^2
• 可自由旋转的化学键: 6