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

• ChemBase编号: 482284
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NC(C1CC1)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC(C1CC1)C)c1cc(oc1C)C
• InChI: InChI=1S/C21H24N4O3/c1-5-8-25-18(16-9-12(2)28-14(16)4)11-24-10-17(23-19(24)21(25)27)20(26)22-13(3)15-6-7-15/h5,9-11,13,15H,1,6-8H2,2-4H3,(H,22,26)
• InChIKey: BAPYGRAANVQNPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.1665707
• 摩尔折射率: 107.2896 cm^3
• 极化性: 39.464638 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.048223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1665704
• LogD (pH = 7.4): 2.1665704

Provided by Chembridge

• Log P: 2.83
• LOG S: -4.39
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1