6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-N-(2-oxopiperidin-3-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 498709
• 分子式: C20H20FN5O4
• 平均质量: 413.4023032
• 单一同位素质量: 413.14993237
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NC1CCCNC1=O
• InChI: InChI=1S/C20H20FN5O4/c1-25-16(12-6-5-11(30-2)8-13(12)21)10-26-9-15(23-17(26)20(25)29)19(28)24-14-4-3-7-22-18(14)27/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,22,27)(H,24,28)
• InChIKey: XIQDJCXRVZKQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-N-(2-oxopiperidin-3-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-N-(2-oxopiperidin-3-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-N-(2-oxopiperidin-3-yl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.219736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19630145
• LogD (pH = 7.4): 0.19630088
• Log P: 0.19630146
• 摩尔折射率: 105.7227 cm^3
• 极化性: 39.151592 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.78
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 4