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

• ChemBase编号: 720605
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1nc2n(c1)cc(n(c2=O)C)c1cc(oc1C)C)C
• InChI: InChI=1S/C17H20N4O3/c1-6-19(4)16(22)13-8-21-9-14(12-7-10(2)24-11(12)3)20(5)17(23)15(21)18-13/h7-9H,6H2,1-5H3
• InChIKey: GREVNNRRTIEFSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.81865245
• LogD (pH = 7.4): 0.81865245
• Log P: 0.81865245
• 摩尔折射率: 91.4114 cm^3
• 极化性: 33.09522 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.28
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 3