2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 614613
• 分子式: C13H11F3N4O2
• 平均质量: 312.2472496
• 单一同位素质量: 312.08341027
• SMILES: c1(=O)n(CC(=O)NC(C(F)(F)F)c2cnccc2)cccn1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)Cn1cccnc1=O
• InChI: InChI=1S/C13H11F3N4O2/c14-13(15,16)11(9-3-1-4-17-7-9)19-10(21)8-20-6-2-5-18-12(20)22/h1-7,11H,8H2,(H,19,21)
• InChIKey: SIUSTIQWWMCSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-oxopyrimidin-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(2-oxopyrimidin-1(2H)-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.895449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06759735
• LogD (pH = 7.4): -0.019310232
• Log P: -0.0063496246
• 摩尔折射率: 70.355 cm^3
• 极化性: 25.832792 Å^3
• 极化表面积: 74.66 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: 1
• Log P: -0.19
• LOG S: -1.32
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5