6-(2-fluoro-4-methoxyphenyl)-7-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 347081
• 分子式: C19H17FN6O4
• 平均质量: 412.3744832
• 单一同位素质量: 412.12953127
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCc1nnc(o1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C19H17FN6O4/c1-10-23-24-16(30-10)7-21-18(27)14-8-26-9-15(25(2)19(28)17(26)22-14)12-5-4-11(29-3)6-13(12)20/h4-6,8-9H,7H2,1-3H3,(H,21,27)
• InChIKey: BPJLHVPTBJMXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.525738
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4140251
• LogD (pH = 7.4): -0.4140253
• Log P: -0.41402504
• 摩尔折射率: 104.9388 cm^3
• 极化性: 37.83776 Å^3
• 极化表面积: 115.38 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: 7
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.51
• 极化表面积: 116.55 Å^2
• 可自由旋转的化学键: 5