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

• ChemBase编号: 36491
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: C1(=NC(C=CN1c1ccc(C(=O)OCCCC)cc1)(C)C)S
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C17H22N2O2S/c1-4-5-12-21-15(20)13-6-8-14(9-7-13)19-11-10-17(2,3)18-16(19)22/h6-11H,4-5,12H2,1-3H3,(H,18,22)
• InChIKey: FFHWHSIVUHUBPG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12027767
• PubChem SID: 160999798
• PubChem CID: 25220175

理论计算性质

• Acid pKa: 6.6350927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7181726
• LogD (pH = 7.4): 4.0898914
• Log P: 4.758781
• 摩尔折射率: 93.2129 cm^3
• 极化性: 35.292507 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 6
• 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