4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 749139
• 分子式: C13H15F6N3O
• 平均质量: 343.2681192
• 单一同位素质量: 343.11193144
• SMILES: n1c(nc(cc1N1CC(C(F)(F)F)OCC1)C(C)C)C(F)(F)F
• Canonical SMILES: CC(c1cc(nc(n1)C(F)(F)F)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C13H15F6N3O/c1-7(2)8-5-10(21-11(20-8)13(17,18)19)22-3-4-23-9(6-22)12(14,15)16/h5,7,9H,3-4,6H2,1-2H3
• InChIKey: BFDXMDGPYDPQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.549809
• LogD (pH = 7.4): 4.5498986
• Log P: 4.5498996
• 摩尔折射率: 71.0867 cm^3
• 极化性: 25.250048 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 2.08
• LOG S: -3.48
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4