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

• ChemBase编号: 36482
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C14H18N2O2S/c1-14(2)7-8-16(13(19)15-14)11-6-5-10(17-3)9-12(11)18-4/h5-9H,1-4H3,(H,15,19)
• InChIKey: SAQYGDGJVISCEU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12027758
• PubChem SID: 160999789
• PubChem CID: 25220143

理论计算性质

• Acid pKa: 6.701807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.071758
• LogD (pH = 7.4): 2.4872553
• Log P: 3.1160624
• 摩尔折射率: 80.2404 cm^3
• 极化性: 30.385313 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