9-hydroxy-4-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 727310
• 分子式: C12H10F3N3O3S
• 平均质量: 333.2863096
• 单一同位素质量: 333.03949686
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCCSC(F)(F)F
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NCCSC(F)(F)F
• InChI: InChI=1S/C12H10F3N3O3S/c13-12(14,15)22-5-3-16-10(20)7-6-17-9-8(19)2-1-4-18(9)11(7)21/h1-2,4,6,19H,3,5H2,(H,16,20)
• InChIKey: VAVJYVHDGALHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-4-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 9-hydroxy-4-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 9-hydroxy-4-oxo-N-{2-[(trifluoromethyl)thio]ethyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.404875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4280427
• LogD (pH = 7.4): 1.4238247
• Log P: 1.4280967
• 摩尔折射率: 75.0422 cm^3
• 极化性: 27.09208 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.87
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 5