3-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)-4-methylbenzoic acid

• ChemBase编号: 36488
• 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)c1cc(C(=O)O)ccc1C
• Canonical SMILES: OC(=O)c1ccc(c(c1)N1C=CC(N=C1S)(C)C)C
• InChI: InChI=1S/C14H16N2O2S/c1-9-4-5-10(12(17)18)8-11(9)16-7-6-14(2,3)15-13(16)19/h4-8H,1-3H3,(H,15,19)(H,17,18)
• InChIKey: ZZSJCGCGSQDYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)-4-methylbenzoic acid
• IUPAC传统名: 3-(4,4-dimethyl-2-sulfanylpyrimidin-1-yl)-4-methylbenzoic acid
• 别名: 3-(2-Mercapto-4,4-dimethylpyrimidin-1(4H)-yl)-4-methylbenzoic acid

登记号

• MDL号: MFCD12027764
• PubChem SID: 160999795
• PubChem CID: 25220172

理论计算性质

• Acid pKa: 4.2905726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7855518
• LogD (pH = 7.4): 0.67993563
• Log P: 2.950146
• 摩尔折射率: 79.6114 cm^3
• 极化性: 29.441185 Å^3
• 极化表面积: 52.9 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