1-(2-ethyl-6-methylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase编号: 35964
• 分子式: C15H20N2S
• 平均质量: 260.3977
• 单一同位素质量: 260.13471965
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1N1C=CC(N=C1S)(C)C)C
• InChI: InChI=1S/C15H20N2S/c1-5-12-8-6-7-11(2)13(12)17-10-9-15(3,4)16-14(17)18/h6-10H,5H2,1-4H3,(H,16,18)
• InChIKey: SMSKXJXOAQXIGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-6-methylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC传统名: 1-(2-ethyl-6-methylphenyl)-4,4-dimethylpyrimidine-2-thiol
• 别名: 1-(2-Ethyl-6-methylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

登记号

• MDL号: MFCD12027425
• PubChem SID: 160999271
• PubChem CID: 25220149

理论计算性质

• Acid pKa: 7.03953
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7112455
• LogD (pH = 7.4): 4.5133924
• Log P: 4.8481436
• 摩尔折射率: 81.9974 cm^3
• 极化性: 30.74721 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