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

• ChemBase编号: 458911
• 分子式: C20H22F2N4O3
• 平均质量: 404.4104864
• 单一同位素质量: 404.16599702
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)cc(n1)C(=O)NCC(F)F
• Canonical SMILES: FC(CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C(C)C)F
• InChI: InChI=1S/C20H22F2N4O3/c1-11(2)5-6-26-16(14-7-12(3)29-13(14)4)10-25-9-15(24-18(25)20(26)28)19(27)23-8-17(21)22/h5,7,9-10,17H,6,8H2,1-4H3,(H,23,27)
• InChIKey: ROQBHHZRXYTTID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.864484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0657504
• LogD (pH = 7.4): 2.0657501
• Log P: 2.0657504
• 摩尔折射率: 105.4447 cm^3
• 极化性: 37.898083 Å^3
• 极化表面积: 80.37 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.87
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 6