2-tert-butyl-5-{[(4-methylphenyl)methyl]sulfanyl}pyrimidine

• ChemBase编号: 86602
• 分子式: C16H20N2S
• 平均质量: 272.4084
• 单一同位素质量: 272.13471965
• SMILES: n1c(ncc(c1)SCc1ccc(cc1)C)C(C)(C)C
• Canonical SMILES: Cc1ccc(cc1)CSc1cnc(nc1)C(C)(C)C
• InChI: InChI=1S/C16H20N2S/c1-12-5-7-13(8-6-12)11-19-14-9-17-15(18-10-14)16(2,3)4/h5-10H,11H2,1-4H3
• InChIKey: BDHMORLTTRGWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-{[(4-methylphenyl)methyl]sulfanyl}pyrimidine
• IUPAC传统名: 2-tert-butyl-5-{[(4-methylphenyl)methyl]sulfanyl}pyrimidine
• 别名: 2-(tert-butyl)-5-[(4-methylbenzyl)thio]pyrimidine

登记号

• MDL号: MFCD00113375
• PubChem SID: 162073718
• PubChem CID: 2799545

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0987396
• LogD (pH = 7.4): 5.098772
• Log P: 5.0987725
• 摩尔折射率: 83.511 cm^3
• 极化性: 32.10587 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false