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

• ChemBase编号: 93656
• 分子式: C15H13F6N3O2S
• 平均质量: 413.3380392
• 单一同位素质量: 413.06326699
• SMILES: n1c(cc(nc1CSc1ccc(cc1)N)OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)SCc1nc(OCC(F)(F)F)cc(n1)OCC(F)(F)F
• InChI: InChI=1S/C15H13F6N3O2S/c16-14(17,18)7-25-12-5-13(26-8-15(19,20)21)24-11(23-12)6-27-10-3-1-9(22)2-4-10/h1-5H,6-8,22H2
• InChIKey: LBNXFHOBZLWVJQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01319530
• PubChem SID: 162080341
• PubChem CID: 2782651

理论计算性质

• Acid pKa: 19.524424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.513328
• LogD (pH = 7.4): 4.5264635
• Log P: 4.5266337
• 摩尔折射率: 88.9061 cm^3
• 极化性: 31.878975 Å^3
• 极化表面积: 70.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant