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

• ChemBase编号: 36479
• 分子式: C14H17ClN2O2S
• 平均质量: 312.81498
• 单一同位素质量: 312.06992647
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1cc(c(cc1OC)OC)Cl
• Canonical SMILES: COc1cc(OC)c(cc1N1C=CC(N=C1S)(C)C)Cl
• InChI: InChI=1S/C14H17ClN2O2S/c1-14(2)5-6-17(13(20)16-14)10-7-9(15)11(18-3)8-12(10)19-4/h5-8H,1-4H3,(H,16,20)
• InChIKey: JOYQUYLUYNEUNL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12027755
• PubChem SID: 160999786
• PubChem CID: 25220140

理论计算性质

• Acid pKa: 6.4585905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.676602
• LogD (pH = 7.4): 2.9558418
• Log P: 3.720107
• 摩尔折射率: 85.0452 cm^3
• 极化性: 32.28394 Å^3
• 极化表面积: 34.06 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