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

• ChemBase编号: 580825
• 分子式: C19H16FN5O3S
• 平均质量: 413.4254432
• 单一同位素质量: 413.09578862
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCc1nccs1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCc1nccs1
• InChI: InChI=1S/C19H16FN5O3S/c1-24-15(12-4-3-11(28-2)7-13(12)20)10-25-9-14(23-17(25)19(24)27)18(26)22-8-16-21-5-6-29-16/h3-7,9-10H,8H2,1-2H3,(H,22,26)
• InChIKey: UIWTUKOFONEJTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.642223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1400673
• LogD (pH = 7.4): 1.1402606
• Log P: 1.1402633
• 摩尔折射率: 104.7809 cm^3
• 极化性: 38.67893 Å^3
• 极化表面积: 89.35 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: 1.69
• LOG S: -3.66
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5