1-[4-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 36478
• 分子式: C14H16N2OS
• 平均质量: 260.35464
• 单一同位素质量: 260.09833414
• SMILES: C1(=NC(C=CN1c1ccc(C(=O)C)cc1)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H16N2OS/c1-10(17)11-4-6-12(7-5-11)16-9-8-14(2,3)15-13(16)18/h4-9H,1-3H3,(H,15,18)
• InChIKey: ULHKLGDNQDHIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4,4-dimethyl-2-sulfanylpyrimidin-1-yl)phenyl]ethanone
• 别名: 1-[4-(2-Mercapto-4,4-dimethylpyrimidin-1(4H)-yl)phenyl]ethanone

登记号

• MDL号: MFCD12027754
• PubChem SID: 160999785
• PubChem CID: 25220139

理论计算性质

• Acid pKa: 6.761981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.942148
• LogD (pH = 7.4): 2.394707
• Log P: 2.9890525
• 摩尔折射率: 77.7168 cm^3
• 极化性: 29.085608 Å^3
• 极化表面积: 32.67 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