5-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 546057
• 分子式: C15H16FN3OS
• 平均质量: 305.3704432
• 单一同位素质量: 305.09981137
• SMILES: N1(CC(Oc2c(F)cccc2)C1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C15H16FN3OS/c1-21-15-17-6-11(7-18-15)8-19-9-12(10-19)20-14-5-3-2-4-13(14)16/h2-7,12H,8-10H2,1H3
• InChIKey: POXGTTGXXYAUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8587172
• LogD (pH = 7.4): 2.9714842
• Log P: 2.973129
• 摩尔折射率: 82.4397 cm^3
• 极化性: 31.554062 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.04
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5