methyl 2-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzoate

• ChemBase编号: 35968
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: N1(C(=NC(C=C1)(C)C)S)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C14H16N2O2S/c1-14(2)8-9-16(13(19)15-14)11-7-5-4-6-10(11)12(17)18-3/h4-9H,1-3H3,(H,15,19)
• InChIKey: XTMQGBSNMWTIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzoate
• IUPAC传统名: methyl 2-(4,4-dimethyl-2-sulfanylpyrimidin-1-yl)benzoate
• 别名: Methyl 2-(2-mercapto-4,4-dimethylpyrimidin-1(4H)-yl)benzoate

登记号

• MDL号: MFCD12027429
• PubChem SID: 160999275
• PubChem CID: 25220153

理论计算性质

• Acid pKa: 6.6722574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.40635
• LogD (pH = 7.4): 2.775827
• Log P: 3.434882
• 摩尔折射率: 79.3393 cm^3
• 极化性: 29.770897 Å^3
• 极化表面积: 41.9 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