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

• ChemBase编号: 36447
• 分子式: C13H13F3N2S
• 平均质量: 286.3159296
• 单一同位素质量: 286.07515409
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(C(F)(F)F)cccc1
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H13F3N2S/c1-12(2)7-8-18(11(19)17-12)10-6-4-3-5-9(10)13(14,15)16/h3-8H,1-2H3,(H,17,19)
• InChIKey: OCTLZGMVPVEHRJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12027723
• PubChem SID: 160999754
• PubChem CID: 25220108

理论计算性质

• Acid pKa: 6.3974996
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.262515
• LogD (pH = 7.4): 3.51207
• Log P: 4.309253
• 摩尔折射率: 73.2877 cm^3
• 极化性: 26.387077 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