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

• ChemBase编号: 636649
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)cc(n1)C(=O)NC(CO)C
• Canonical SMILES: OCC(NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C(C)C)C
• InChI: InChI=1S/C21H26N4O4/c1-12(2)6-7-25-18(16-8-14(4)29-15(16)5)10-24-9-17(23-19(24)21(25)28)20(27)22-13(3)11-26/h6,8-10,13,26H,7,11H2,1-5H3,(H,22,27)
• InChIKey: TZNWJALCWNLIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N-(1-hydroxypropan-2-yl)-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-(1-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2,5-dimethyl-3-furyl)-N-(2-hydroxy-1-methylethyl)-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: 13.986567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3258876
• LogD (pH = 7.4): 1.3258874
• Log P: 1.3258876
• 摩尔折射率: 111.5954 cm^3
• 极化性: 40.833363 Å^3
• 极化表面积: 100.6 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: 2
• Log P: 2.51
• LOG S: -4.25
• 极化表面积: 101.77 Å^2
• 可自由旋转的化学键: 6