2-{4-[2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-amine

• ChemBase编号: 116760
• 分子式: C12H18F3N5S
• 平均质量: 321.3650296
• 单一同位素质量: 321.12350126
• SMILES: n1c(cc(C(F)(F)F)nc1SC)N1CCN(CC1)CCN
• Canonical SMILES: NCCN1CCN(CC1)c1nc(SC)nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H18F3N5S/c1-21-11-17-9(12(13,14)15)8-10(18-11)20-6-4-19(3-2-16)5-7-20/h8H,2-7,16H2,1H3
• InChIKey: KPIDMQUKXCGXEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethanamine
• 别名: (2-{4-[2-(methylthio)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethyl)amine

登记号

• MDL号: MFCD11986850
• PubChem SID: 162101044
• PubChem CID: 33679103

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7344426
• LogD (pH = 7.4): 0.42975995
• Log P: 2.3730745
• 摩尔折射率: 79.7709 cm^3
• 极化性: 29.099388 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.35076

产品相关信息

• 纯度: 95+%