9-hydroxy-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 583605
• 分子式: C16H11F3N4O3
• 平均质量: 364.2787496
• 单一同位素质量: 364.07832489
• SMILES: n12c(=O)c(C(=O)NC(C(F)(F)F)c3ncccc3)cnc1c(ccc2)O
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H11F3N4O3/c17-16(18,19)12(10-4-1-2-6-20-10)22-14(25)9-8-21-13-11(24)5-3-7-23(13)15(9)26/h1-8,12,24H,(H,22,25)
• InChIKey: YXJGOOOXMASOSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 9-hydroxy-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 9-hydroxy-4-oxo-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.420519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0418795
• LogD (pH = 7.4): 1.0120596
• Log P: 1.0505435
• 摩尔折射率: 84.8186 cm^3
• 极化性: 30.75018 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -0.99
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 4