2-({[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl}sulfanyl)ethan-1-amine

• ChemBase编号: 93655
• 分子式: C11H13F6N3O2S
• 平均质量: 365.2952392
• 单一同位素质量: 365.06326699
• SMILES: n1c(cc(nc1CSCCN)OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: NCCSCc1nc(OCC(F)(F)F)cc(n1)OCC(F)(F)F
• InChI: InChI=1S/C11H13F6N3O2S/c12-10(13,14)5-21-8-3-9(22-6-11(15,16)17)20-7(19-8)4-23-2-1-18/h3H,1-2,4-6,18H2
• InChIKey: BWKLNYSOQRNLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl}sulfanyl)ethan-1-amine
• IUPAC传统名: 2-({[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl}sulfanyl)ethanamine
• 别名: 2-[4,6-Bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl)methylthio]ethylamine

登记号

• MDL号: MFCD04039217
• PubChem SID: 162080340
• PubChem CID: 2782650

理论计算性质

• Acid pKa: 19.524424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3689221
• LogD (pH = 7.4): 0.545611
• Log P: 2.8017921
• 摩尔折射率: 72.4335 cm^3
• 极化性: 26.57997 Å^3
• 极化表面积: 70.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant