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

• ChemBase编号: 481950
• 分子式: C11H15F3N4O
• 平均质量: 276.2582096
• 单一同位素质量: 276.11979578
• SMILES: c1(nc(cc(n1)C)NC)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C11H15F3N4O/c1-7-5-9(15-2)17-10(16-7)18-3-4-19-8(6-18)11(12,13)14/h5,8H,3-4,6H2,1-2H3,(H,15,16,17)
• InChIKey: QIJKHFDJCZPYOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.065690465
• LogD (pH = 7.4): 1.3372632
• Log P: 1.831534
• 摩尔折射率: 66.3905 cm^3
• 极化性: 23.070488 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 2.97
• LOG S: -3.75
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3