4-(2,4-dimethylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 651389
• 分子式: C12H14F3N3O2
• 平均质量: 289.2536696
• 单一同位素质量: 289.10381136
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N3O2/c1-7-9(5-16-8(2)17-7)11(19)18-3-4-20-10(6-18)12(13,14)15/h5,10H,3-4,6H2,1-2H3
• InChIKey: HTCQCHKJANJUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(2,4-dimethylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7193739
• LogD (pH = 7.4): 0.7196231
• Log P: 0.7196263
• 摩尔折射率: 65.0048 cm^3
• 极化性: 23.630192 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.39
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2