4,5-dimethyl-6-[3-(pyridin-2-yl)azetidin-1-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 681879
• 分子式: C15H15F3N4
• 平均质量: 308.3016096
• 单一同位素质量: 308.12488116
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1CC(C1)c1ncccc1
• Canonical SMILES: Cc1nc(nc(c1C)N1CC(C1)c1ccccn1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N4/c1-9-10(2)20-14(15(16,17)18)21-13(9)22-7-11(8-22)12-5-3-4-6-19-12/h3-6,11H,7-8H2,1-2H3
• InChIKey: YNESFJDUBQYEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[3-(pyridin-2-yl)azetidin-1-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[3-(pyridin-2-yl)azetidin-1-yl]-2-(trifluoromethyl)pyrimidine
• 别名: 4,5-dimethyl-6-[3-(2-pyridinyl)-1-azetidinyl]-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6677017
• LogD (pH = 7.4): 3.783443
• Log P: 3.785153
• 摩尔折射率: 77.4525 cm^3
• 极化性: 27.739376 Å^3
• 极化表面积: 41.91 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: 1.32
• LOG S: -1.28
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3