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

• ChemBase编号: 400099
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N(C1CC1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)C1CC1)C
• InChI: InChI=1S/C21H26N4O3/c1-12(2)9-25(15-6-7-15)20(26)17-10-24-11-18(16-8-13(3)28-14(16)4)23(5)21(27)19(24)22-17/h8,10-12,15H,6-7,9H2,1-5H3
• InChIKey: VCCJVRQDFVQWDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(2,5-dimethylfuran-3-yl)-7-methyl-N-(2-methylpropyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-6-(2,5-dimethylfuran-3-yl)-7-methyl-N-(2-methylpropyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-6-(2,5-dimethyl-3-furyl)-N-isobutyl-7-methyl-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): 2.1717122
• LogD (pH = 7.4): 2.1717122
• Log P: 2.1717122
• 摩尔折射率: 107.6182 cm^3
• 极化性: 39.710457 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: 2.04
• LOG S: -3.73
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 5