6-(4-fluorophenyl)-7-methyl-N-(2-methylbutyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 825674
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)F)cc(n1)C(=O)NCC(CC)C
• Canonical SMILES: CCC(CNC(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN4O2/c1-4-12(2)9-21-18(25)15-10-24-11-16(13-5-7-14(20)8-6-13)23(3)19(26)17(24)22-15/h5-8,10-12H,4,9H2,1-3H3,(H,21,25)
• InChIKey: VBAMEPDCOLPRSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.940366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.530374
• LogD (pH = 7.4): 2.530374
• Log P: 2.530374
• 摩尔折射率: 97.5149 cm^3
• 极化性: 36.025547 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: 2.56
• LOG S: -3.98
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 5