N,N-dimethyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine

• ChemBase编号: 553225
• 分子式: C11H15F3N4O
• 平均质量: 276.2582096
• 单一同位素质量: 276.11979578
• SMILES: n1c(N2CC(C(F)(F)F)OCC2)nccc1N(C)C
• Canonical SMILES: CN(c1ccnc(n1)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C11H15F3N4O/c1-17(2)9-3-4-15-10(16-9)18-5-6-19-8(7-18)11(12,13)14/h3-4,8H,5-7H2,1-2H3
• InChIKey: DEOWXCNXYQYROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• 别名: N,N-dimethyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine

理论计算性质

JChem

• LogD (pH = 7.4): 2.2143667
• Log P: 2.3354297
• 摩尔折射率: 66.0338 cm^3
• 极化性: 23.13887 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.171076

Provided by Chembridge

• Log P: 2.55
• LOG S: -3.39
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0