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

• ChemBase编号: 349618
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)c1)C(=O)N(CCO)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C)CCO
• InChI: InChI=1S/C19H22N4O4/c1-5-6-23-16(14-9-12(2)27-13(14)3)11-22-10-15(20-17(22)19(23)26)18(25)21(4)7-8-24/h5,9-11,24H,1,6-8H2,2-4H3
• InChIKey: PDSHNUGOJKVIEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50299233
• LogD (pH = 7.4): 0.50299233
• Log P: 0.50299233
• 摩尔折射率: 102.1178 cm^3
• 极化性: 37.16917 Å^3
• 极化表面积: 91.81 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: 1
• Log P: 0.53
• LOG S: -2.35
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 6