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

• ChemBase编号: 720472
• 分子式: C21H21FN6O3
• 平均质量: 424.4282432
• 单一同位素质量: 424.16591678
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)c1)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C21H21FN6O3/c1-12-8-23-18(24-12)11-26(2)20(29)16-9-28-10-17(27(3)21(30)19(28)25-16)14-6-5-13(31-4)7-15(14)22/h5-10H,11H2,1-4H3,(H,23,24)
• InChIKey: WRQPTTHBQDMGPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08975405
• LogD (pH = 7.4): 0.69884294
• Log P: 0.7180467
• 摩尔折射率: 112.0155 cm^3
• 极化性: 41.261944 Å^3
• 极化表面积: 96.35 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: 0.25
• LOG S: -3.82
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 5