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

• ChemBase编号: 469884
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NCCOC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCCOC)c1cc(oc1C)C
• InChI: InChI=1S/C19H22N4O4/c1-5-7-23-16(14-9-12(2)27-13(14)3)11-22-10-15(21-17(22)19(23)25)18(24)20-6-8-26-4/h5,9-11H,1,6-8H2,2-4H3,(H,20,24)
• InChIKey: UGRZFINHBOKBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9112215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92244273
• LogD (pH = 7.4): 0.9224426
• Log P: 0.92244273
• 摩尔折射率: 101.9723 cm^3
• 极化性: 37.23899 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.26
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 7