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

• ChemBase编号: 641897
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)c1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C(C)C)C
• InChI: InChI=1S/C21H26N4O3/c1-7-23(6)20(26)17-11-24-12-18(16-10-14(4)28-15(16)5)25(9-8-13(2)3)21(27)19(24)22-17/h8,10-12H,7,9H2,1-6H3
• InChIKey: TXSJWAZFWZUTCI-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1798985
• LogD (pH = 7.4): 2.1798985
• Log P: 2.1798985
• 摩尔折射率: 110.5296 cm^3
• 极化性: 40.184803 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.34
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 5