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

• ChemBase编号: 36495
• 分子式: C13H13F3N2OS
• 平均质量: 302.3153296
• 单一同位素质量: 302.07006871
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H13F3N2OS/c1-12(2)7-8-18(11(20)17-12)9-5-3-4-6-10(9)19-13(14,15)16/h3-8H,1-2H3,(H,17,20)
• InChIKey: IWACZKHNFXMTGS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12027771
• PubChem SID: 160999802
• PubChem CID: 25220179

理论计算性质

• Acid pKa: 6.331478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.810003
• LogD (pH = 7.4): 4.0306597
• Log P: 4.8625164
• 摩尔折射率: 70.3843 cm^3
• 极化性: 27.146935 Å^3
• 极化表面积: 24.83 Å^2
• 可自由旋转的化学键: 3
• 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