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

• ChemBase编号: 499561
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)c1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C(C)C)C)C
• InChI: InChI=1S/C23H30N4O3/c1-14(2)8-9-27-20(18-10-16(5)30-17(18)6)13-26-12-19(24-21(26)23(27)29)22(28)25(7)11-15(3)4/h8,10,12-13,15H,9,11H2,1-7H3
• InChIKey: QWDSTKDEANKTSD-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)-N-(2-methylpropyl)-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)-N-(2-methylpropyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2,5-dimethyl-3-furyl)-N-isobutyl-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): 3.0673938
• LogD (pH = 7.4): 3.0673938
• Log P: 3.0673938
• 摩尔折射率: 119.5252 cm^3
• 极化性: 43.858932 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.3
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 6