5-{[(4-tert-butylphenyl)methyl]sulfanyl}-2,4-dimethylpyrimidine

• ChemBase编号: 86603
• 分子式: C17H22N2S
• 平均质量: 286.43498
• 单一同位素质量: 286.15036971
• SMILES: n1c(c(cnc1C)SCc1ccc(cc1)C(C)(C)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)SCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H22N2S/c1-12-16(10-18-13(2)19-12)20-11-14-6-8-15(9-7-14)17(3,4)5/h6-10H,11H2,1-5H3
• InChIKey: UXQOKHQUAQWJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-tert-butylphenyl)methyl]sulfanyl}-2,4-dimethylpyrimidine
• IUPAC传统名: 5-{[(4-tert-butylphenyl)methyl]sulfanyl}-2,4-dimethylpyrimidine
• 别名: 5-{[4-(tert-butyl)benzyl]thio}-2,4-dimethylpyrimidine

登记号

• MDL号: MFCD00113156
• PubChem SID: 162073719
• PubChem CID: 2799550

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6121564
• LogD (pH = 7.4): 4.6132936
• Log P: 4.6133084
• 摩尔折射率: 88.0248 cm^3
• 极化性: 33.869648 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: true