6-(2,5-dimethylfuran-3-yl)-2-(2-ethylpyrrolidine-1-carbonyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 740663
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1C(CCC1)CC
• Canonical SMILES: CCC1CCCN1C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C20H24N4O3/c1-5-14-7-6-8-24(14)19(25)16-10-23-11-17(15-9-12(2)27-13(15)3)22(4)20(26)18(23)21-16/h9-11,14H,5-8H2,1-4H3
• InChIKey: DFJSNUYCNLBAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-2-(2-ethylpyrrolidine-1-carbonyl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-2-(2-ethylpyrrolidine-1-carbonyl)-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-2-[(2-ethylpyrrolidin-1-yl)carbonyl]-7-methylimidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8067393
• LogD (pH = 7.4): 1.8067394
• Log P: 1.8067394
• 摩尔折射率: 103.1466 cm^3
• 极化性: 37.876274 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: 1.73
• LOG S: -3.36
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 3