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

• ChemBase编号: 643265
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C17H20N4O3/c1-5-6-18-16(22)13-8-21-9-14(12-7-10(2)24-11(12)3)20(4)17(23)15(21)19-13/h7-9H,5-6H2,1-4H3,(H,18,22)
• InChIKey: PUTDMBSJOLOXHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.944153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1174988
• LogD (pH = 7.4): 1.1174986
• Log P: 1.1174988
• 摩尔折射率: 91.0387 cm^3
• 极化性: 33.095325 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.1
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 4