4,4-dimethyl-1-(2,3,5,6-tetrafluorophenyl)-1,4-dihydropyrimidine-2-thiol

• ChemBase编号: 35983
• 分子式: C12H10F4N2S
• 平均质量: 290.2798128
• 单一同位素质量: 290.05008221
• SMILES: N1(c2c(c(cc(c2F)F)F)F)C(=NC(C=C1)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C12H10F4N2S/c1-12(2)3-4-18(11(19)17-12)10-8(15)6(13)5-7(14)9(10)16/h3-5H,1-2H3,(H,17,19)
• InChIKey: STCPRJZFYQACBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-dimethyl-1-(2,3,5,6-tetrafluorophenyl)-1,4-dihydropyrimidine-2-thiol
• IUPAC传统名: 4,4-dimethyl-1-(2,3,5,6-tetrafluorophenyl)pyrimidine-2-thiol
• 别名: 4,4-Dimethyl-1-(2,3,5,6-tetrafluorophenyl)-1,4-dihydropyrimidine-2-thiol

登记号

• MDL号: MFCD12027444
• PubChem SID: 160999290
• PubChem CID: 25220168

理论计算性质

• Acid pKa: 5.8956695
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.867867
• LogD (pH = 7.4): 3.002762
• Log P: 4.0022125
• 摩尔折射率: 68.1796 cm^3
• 极化性: 24.304356 Å^3
• 极化表面积: 15.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false