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

• ChemBase编号: 444277
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)cc(n1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C(C)C
• InChI: InChI=1S/C19H22N4O3/c1-11(2)6-7-23-16(14-8-12(3)26-13(14)4)10-22-9-15(18(24)20-5)21-17(22)19(23)25/h6,8-10H,7H2,1-5H3,(H,20,24)
• InChIKey: NJSAMEIVDKZXPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-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-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-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

• Acid pKa: 13.840253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5994145
• LogD (pH = 7.4): 1.5994143
• Log P: 1.5994146
• 摩尔折射率: 100.8843 cm^3
• 极化性: 36.514194 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.06
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 4