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

• ChemBase编号: 792590
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2c(cc(cc2)OC)F)c1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1CC=C(C)C)C(=O)N(C)C
• InChI: InChI=1S/C21H23FN4O3/c1-13(2)8-9-26-18(15-7-6-14(29-5)10-16(15)22)12-25-11-17(20(27)24(3)4)23-19(25)21(26)28/h6-8,10-12H,9H2,1-5H3
• InChIKey: ZNMANIPVQHSCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-N,N-dimethyl-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-fluoro-4-methoxyphenyl)-N,N-dimethyl-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-fluoro-4-methoxyphenyl)-N,N-dimethyl-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): 2.268753
• LogD (pH = 7.4): 2.268753
• Log P: 2.268753
• 摩尔折射率: 109.6478 cm^3
• 极化性: 40.154552 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 2.2
• LOG S: -3.98
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5