[(2-chloro-6-fluorophenyl)methyl](ethyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 723580
• 分子式: C15H17ClFN3S
• 平均质量: 325.8319832
• 单一同位素质量: 325.08157446
• SMILES: c1(CN(Cc2cnc(nc2)SC)CC)c(Cl)cccc1F
• Canonical SMILES: CCN(Cc1c(F)cccc1Cl)Cc1cnc(nc1)SC
• InChI: InChI=1S/C15H17ClFN3S/c1-3-20(9-11-7-18-15(21-2)19-8-11)10-12-13(16)5-4-6-14(12)17/h4-8H,3,9-10H2,1-2H3
• InChIKey: MQEAUEMIMZIAFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl](ethyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl](ethyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: (2-chloro-6-fluorobenzyl)ethyl{[2-(methylthio)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4909163
• LogD (pH = 7.4): 4.1083746
• Log P: 4.126163
• 摩尔折射率: 88.3523 cm^3
• 极化性: 33.474983 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.46
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6