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

• ChemBase编号: 788429
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)cc(n1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1)F)CC=C(C)C
• InChI: InChI=1S/C20H21FN4O2/c1-4-22-19(26)16-11-24-12-17(14-5-7-15(21)8-6-14)25(10-9-13(2)3)20(27)18(24)23-16/h5-9,11-12H,4,10H2,1-3H3,(H,22,26)
• InChIKey: WGZJLWNPUQATSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(4-fluorophenyl)-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-(4-fluorophenyl)-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-ethyl-6-(4-fluorophenyl)-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

• Acid pKa: 13.946751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5595562
• LogD (pH = 7.4): 2.5595562
• Log P: 2.5595562
• 摩尔折射率: 103.0365 cm^3
• 极化性: 37.612034 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.54
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 5