4-ethyl-2-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-5-methylpyrimidine

• ChemBase编号: 553844
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(ncc(c(n1)CC)C)N1CC(C1)OCc1c(F)cccc1
• Canonical SMILES: CCc1nc(ncc1C)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C17H20FN3O/c1-3-16-12(2)8-19-17(20-16)21-9-14(10-21)22-11-13-6-4-5-7-15(13)18/h4-8,14H,3,9-11H2,1-2H3
• InChIKey: HBUJPFQPKDUUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-5-methylpyrimidine
• IUPAC传统名: 4-ethyl-2-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-5-methylpyrimidine
• 别名: 4-ethyl-2-{3-[(2-fluorobenzyl)oxy]azetidin-1-yl}-5-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8825266
• LogD (pH = 7.4): 3.8902352
• Log P: 3.8903344
• 摩尔折射率: 84.9302 cm^3
• 极化性: 31.629902 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.82
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5