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

• ChemBase编号: 533767
• 分子式: C17H17FN4O4
• 平均质量: 360.3396832
• 单一同位素质量: 360.12338326
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)C
• InChI: InChI=1S/C17H17FN4O4/c1-21-14(11-4-3-10(26-2)7-12(11)18)9-22-8-13(16(24)19-5-6-23)20-15(22)17(21)25/h3-4,7-9,23H,5-6H2,1-2H3,(H,19,24)
• InChIKey: UOJRQYSKMZKSEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0062710806
• LogD (pH = 7.4): -0.0062711826
• Log P: -0.0062710615
• 摩尔折射率: 91.9252 cm^3
• 极化性: 33.7645 Å^3
• 极化表面积: 96.69 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: 2
• Log P: 0.17
• LOG S: -3.28
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 5