1-(4-chloro-2-methoxy-5-methylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

• ChemBase编号: 36475
• 分子式: C14H17ClN2OS
• 平均质量: 296.81558
• 单一同位素质量: 296.07501185
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1N1C=CC(N=C1S)(C)C)C
• InChI: InChI=1S/C14H17ClN2OS/c1-9-7-11(12(18-4)8-10(9)15)17-6-5-14(2,3)16-13(17)19/h5-8H,1-4H3,(H,16,19)
• InChIKey: PPPQNQYMUAAIQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methoxy-5-methylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
• IUPAC传统名: 1-(4-chloro-2-methoxy-5-methylphenyl)-4,4-dimethylpyrimidine-2-thiol
• 别名: 1-(4-Chloro-2-methoxy-5-methylphenyl)-4,4-dimethyl-1,4-dihydropyrimidine-2-thiol

登记号

• MDL号: MFCD12027751
• PubChem SID: 160999782
• PubChem CID: 25220136

理论计算性质

• Acid pKa: 6.5601277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3529844
• LogD (pH = 7.4): 3.6758482
• Log P: 4.3911996
• 摩尔折射率: 83.6232 cm^3
• 极化性: 31.49321 Å^3
• 极化表面积: 24.83 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