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

• ChemBase编号: 36448
• 分子式: C13H13F3N2S
• 平均质量: 286.3159296
• 单一同位素质量: 286.07515409
• SMILES: C1(=NC(C=CN1c1cc(C(F)(F)F)ccc1)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N2S/c1-12(2)6-7-18(11(19)17-12)10-5-3-4-9(8-10)13(14,15)16/h3-8H,1-2H3,(H,17,19)
• InChIKey: YYIUOUBMCUOXSR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12027724
• PubChem SID: 160999755
• PubChem CID: 25220109

理论计算性质

• Acid pKa: 6.4248857
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2679453
• LogD (pH = 7.4): 3.5672576
• Log P: 4.2421722
• 摩尔折射率: 73.2877 cm^3
• 极化性: 26.38621 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

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false