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

• ChemBase编号: 374600
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nc2n(c1)cc(n(c2=O)CC=C)c1cc(oc1C)C
• InChI: InChI=1S/C18H20N4O3/c1-5-7-22-15(13-8-11(3)25-12(13)4)10-21-9-14(17(23)19-6-2)20-16(21)18(22)24/h5,8-10H,1,6-7H2,2-4H3,(H,19,23)
• InChIKey: YNKTZYJHKYGDJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.946726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3262262
• LogD (pH = 7.4): 1.3262261
• Log P: 1.3262262
• 摩尔折射率: 95.6774 cm^3
• 极化性: 34.680363 Å^3
• 极化表面积: 80.37 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: 1
• Log P: 2.11
• LOG S: -3.48
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 5