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

• ChemBase编号: 397716
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)c1nc2n(c1)cc(n(c2=O)C)c1cc(oc1C)C)CCO
• InChI: InChI=1S/C19H24N4O4/c1-5-6-22(7-8-24)18(25)15-10-23-11-16(14-9-12(2)27-13(14)3)21(4)19(26)17(23)20-15/h9-11,24H,5-8H2,1-4H3
• InChIKey: UDAGUGQBDQTOSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5735655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6510728
• LogD (pH = 7.4): 0.65107286
• Log P: 0.65107286
• 摩尔折射率: 102.2277 cm^3
• 极化性: 37.417145 Å^3
• 极化表面积: 91.81 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: 0.7
• LOG S: -2.51
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 6