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

• ChemBase编号: 532583
• 分子式: C20H19FN6O3
• 平均质量: 410.4016632
• 单一同位素质量: 410.15026672
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCc1cn(nc1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C20H19FN6O3/c1-25-9-12(8-23-25)7-22-19(28)16-10-27-11-17(26(2)20(29)18(27)24-16)14-5-4-13(30-3)6-15(14)21/h4-6,8-11H,7H2,1-3H3,(H,22,28)
• InChIKey: XPTYBLWRLSCFJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.811858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8360834
• LogD (pH = 7.4): 0.836163
• Log P: 0.8361641
• 摩尔折射率: 119.1489 cm^3
• 极化性: 39.42348 Å^3
• 极化表面积: 94.28 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: 0.7
• LOG S: -2.79
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 5