2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 484034
• 分子式: C13H17F3N4O2
• 平均质量: 318.2948896
• 单一同位素质量: 318.13036046
• SMILES: c1(CC(=O)N2CC(C(F)(F)F)OCC2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C13H17F3N4O2/c1-7-9(8(2)19-12(17)18-7)5-11(21)20-3-4-22-10(6-20)13(14,15)16/h10H,3-6H2,1-2H3,(H2,17,18,19)
• InChIKey: PQZJURBMDSKTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06569939
• LogD (pH = 7.4): 0.23420876
• Log P: 0.23685652
• 摩尔折射率: 73.6697 cm^3
• 极化性: 26.786718 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.36
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3