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

• ChemBase编号: 384940
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C18H22N4O3/c1-5-6-7-19-17(23)14-9-22-10-15(13-8-11(2)25-12(13)3)21(4)18(24)16(22)20-14/h8-10H,5-7H2,1-4H3,(H,19,23)
• InChIKey: MNAZSNHIIDDNLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9440155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5620674
• LogD (pH = 7.4): 1.5620674
• Log P: 1.5620675
• 摩尔折射率: 95.6397 cm^3
• 极化性: 34.927307 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: 2.29
• LOG S: -3.65
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 5