N,N-dimethyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine

• ChemBase编号: 368315
• 分子式: C11H15F3N4O
• 平均质量: 276.2582096
• 单一同位素质量: 276.11979578
• SMILES: c1(N2CC(C(F)(F)F)OCC2)cc(ncn1)N(C)C
• Canonical SMILES: CN(c1ncnc(c1)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C11H15F3N4O/c1-17(2)9-5-10(16-7-15-9)18-3-4-19-8(6-18)11(12,13)14/h5,7-8H,3-4,6H2,1-2H3
• InChIKey: DBGHMACCTSNEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• 别名: N,N-dimethyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91786605
• LogD (pH = 7.4): 2.1277034
• Log P: 2.251101
• 摩尔折射率: 66.4013 cm^3
• 极化性: 23.1351 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.5
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3