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

• ChemBase编号: 823022
• 分子式: C12H17F3N4O
• 平均质量: 290.2847896
• 单一同位素质量: 290.13544584
• SMILES: n1c(N2CC(C(F)(F)F)OCC2)nccc1NC(C)C
• Canonical SMILES: CC(Nc1ccnc(n1)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C12H17F3N4O/c1-8(2)17-10-3-4-16-11(18-10)19-5-6-20-9(7-19)12(13,14)15/h3-4,8-9H,5-7H2,1-2H3,(H,16,17,18)
• InChIKey: NPJYIBOLMZPECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• IUPAC传统名: N-isopropyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• 别名: N-isopropyl-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): 1.289971
• LogD (pH = 7.4): 2.3425596
• Log P: 2.4735467
• 摩尔折射率: 70.9664 cm^3
• 极化性: 24.938097 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.21
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4