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

• ChemBase编号: 337888
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)cc(n1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-6-21-19(25)16-10-23-11-17(15-9-13(4)27-14(15)5)24(8-7-12(2)3)20(26)18(23)22-16/h7,9-11H,6,8H2,1-5H3,(H,21,25)
• InChIKey: YSONGDZXIPQWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N-ethyl-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-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-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: 13.946724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9562224
• LogD (pH = 7.4): 1.9562224
• Log P: 1.9562225
• 摩尔折射率: 105.6329 cm^3
• 极化性: 38.349068 Å^3
• 极化表面积: 80.37 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: 1
• Log P: 3.19
• LOG S: -4.61
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 5