4,4-dimethyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-2-thiol

• ChemBase编号: 36485
• 分子式: C13H9F7N2S
• 平均质量: 358.2777824
• 单一同位素质量: 358.03746684
• SMILES: c1(N2C(=NC(C=C2)(C)C)S)c(c(c(c(c1F)F)C(F)(F)F)F)F
• Canonical SMILES: FC(c1c(F)c(F)c(c(c1F)F)N1C=CC(N=C1S)(C)C)(F)F
• InChI: InChI=1S/C13H9F7N2S/c1-12(2)3-4-22(11(23)21-12)10-8(16)6(14)5(13(18,19)20)7(15)9(10)17/h3-4H,1-2H3,(H,21,23)
• InChIKey: WVZUTYJTXUWZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-dimethyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-2-thiol
• IUPAC传统名: 4,4-dimethyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-thiol
• 别名: 4,4-Dimethyl-1-[2,3,5,6-tetrafluoro-4-(trifluoro-methyl)phenyl]-1,4-dihydropyrimidine-2-thiol

登记号

• MDL号: MFCD12027761
• PubChem SID: 160999792
• PubChem CID: 25220169

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 4.6957297
• LogD (pH = 7.4): 3.8400645
• Log P: 4.880061
• 摩尔折射率: 74.1533 cm^3
• 极化性: 25.853504 Å^3
• 极化表面积: 15.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 5.7259655
• 质子受体: 2

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false