1-(4-bromo-2-fluorophenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase编号: 36451
• 分子式: C12H12BrFN2S
• 平均质量: 315.2044832
• 单一同位素质量: 313.98885961
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C12H12BrFN2S/c1-12(2)5-6-16(11(17)15-12)10-4-3-8(13)7-9(10)14/h3-7H,1-2H3,(H,15,17)
• InChIKey: RPFOSUSPBBJQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-bromo-2-fluorophenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC传统名: 1-(4-bromo-2-fluorophenyl)-4,4-dimethylpyrimidine-2-thiol
• 别名: 1-(4-Bromo-2-fluorophenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

登记号

• MDL号: MFCD12027727
• PubChem SID: 160999758
• PubChem CID: 25220112

理论计算性质

• Acid pKa: 6.3047743
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2856874
• LogD (pH = 7.4): 3.494407
• Log P: 4.3428593
• 摩尔折射率: 75.1532 cm^3
• 极化性: 27.837175 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