6-(2,5-dimethylfuran-3-yl)-N-(4-hydroxybutan-2-yl)-N,7-dimethyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 541136
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N(C(CCO)C)C
• Canonical SMILES: OCCC(N(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)C)C
• InChI: InChI=1S/C19H24N4O4/c1-11(6-7-24)21(4)18(25)15-9-23-10-16(14-8-12(2)27-13(14)3)22(5)19(26)17(23)20-15/h8-11,24H,6-7H2,1-5H3
• InChIKey: WFKPKVDJZDHZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N-(4-hydroxybutan-2-yl)-N,7-dimethyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-N-(4-hydroxybutan-2-yl)-N,7-dimethyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2,5-dimethyl-3-furyl)-N-(3-hydroxy-1-methylpropyl)-N,7-dimethyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.923802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24827725
• LogD (pH = 7.4): 0.24827726
• Log P: 0.24827726
• 摩尔折射率: 102.2393 cm^3
• 极化性: 37.417156 Å^3
• 极化表面积: 91.81 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: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.4
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 5