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

• ChemBase编号: 759343
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)CC
• InChI: InChI=1S/C19H24N4O4/c1-6-13(10-26-5)20-18(24)15-8-23-9-16(14-7-11(2)27-12(14)3)22(4)19(25)17(23)21-15/h7-9,13H,6,10H2,1-5H3,(H,20,24)
• InChIKey: HIHFKYRAVNBLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N-(1-methoxybutan-2-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-N-(1-methoxybutan-2-yl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2,5-dimethyl-3-furyl)-N-[1-(methoxymethyl)propyl]-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.017668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1302904
• LogD (pH = 7.4): 1.1302903
• Log P: 1.1302904
• 摩尔折射率: 101.7524 cm^3
• 极化性: 37.486843 Å^3
• 极化表面积: 89.6 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.27
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6