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

• ChemBase编号: 669925
• 分子式: C22H25FN4O3
• 平均质量: 412.4573032
• 单一同位素质量: 412.1910689
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2c(cc(cc2)OC)F)c1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)CC=C(C)C)C
• InChI: InChI=1S/C22H25FN4O3/c1-6-25(4)21(28)18-12-26-13-19(16-8-7-15(30-5)11-17(16)23)27(10-9-14(2)3)22(29)20(26)24-18/h7-9,11-13H,6,10H2,1-5H3
• InChIKey: GMBDKVWBMXCADX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.625561
• LogD (pH = 7.4): 2.625561
• Log P: 2.625561
• 摩尔折射率: 114.3964 cm^3
• 极化性: 41.987183 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.54
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6