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

• ChemBase编号: 781940
• 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)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)(C)C
• InChI: InChI=1S/C19H24N4O4/c1-11-6-13(12(2)27-11)15-8-23-7-14(21-16(23)18(26)22(15)5)17(25)20-9-19(3,4)10-24/h6-8,24H,9-10H2,1-5H3,(H,20,25)
• InChIKey: YXHXXRVHRAIKRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5797013
• LogD (pH = 7.4): 0.5797012
• Log P: 0.5797013
• 摩尔折射率: 101.6831 cm^3
• 极化性: 37.417282 Å^3
• 极化表面积: 100.6 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 101.77 Å^2
• 可自由旋转的化学键: 5