4-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-5,6-dimethylpyrimidine

• ChemBase编号: 398361
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: N1(c2c(c(ncn2)C)C)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1COC1CN(C1)c1ncnc(c1C)C
• InChI: InChI=1S/C16H18FN3O/c1-11-12(2)18-10-19-16(11)20-7-14(8-20)21-9-13-5-3-4-6-15(13)17/h3-6,10,14H,7-9H2,1-2H3
• InChIKey: GNPSOJHMVYNEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-5,6-dimethylpyrimidine
• IUPAC传统名: 4-{3-[(2-fluorophenyl)methoxy]azetidin-1-yl}-5,6-dimethylpyrimidine
• 别名: 4-{3-[(2-fluorobenzyl)oxy]azetidin-1-yl}-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.659844
• LogD (pH = 7.4): 3.0955925
• Log P: 3.1054702
• 摩尔折射率: 80.6708 cm^3
• 极化性: 29.79084 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: 2.38
• LOG S: -3.57
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4