6-[2-(4-fluorophenoxy)ethyl]-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase编号: 401099
• 分子式: C13H14FN3OS
• 平均质量: 279.3331632
• 单一同位素质量: 279.0841613
• SMILES: n1c(nc(cc1N)CCOc1ccc(F)cc1)SC
• Canonical SMILES: CSc1nc(CCOc2ccc(cc2)F)cc(n1)N
• InChI: InChI=1S/C13H14FN3OS/c1-19-13-16-10(8-12(15)17-13)6-7-18-11-4-2-9(14)3-5-11/h2-5,8H,6-7H2,1H3,(H2,15,16,17)
• InChIKey: GBOUYBZYVNJBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-fluorophenoxy)ethyl]-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC传统名: 6-[2-(4-fluorophenoxy)ethyl]-2-(methylsulfanyl)pyrimidin-4-amine
• 别名: 6-[2-(4-fluorophenoxy)ethyl]-2-(methylthio)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5725439
• LogD (pH = 7.4): 3.134823
• Log P: 3.1502585
• 摩尔折射率: 75.9105 cm^3
• 极化性: 28.15021 Å^3
• 极化表面积: 61.03 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: 1
• Log P: 3.01
• LOG S: -3.81
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 5