2-tert-butyl-4-methyl-5-{[(3-methylphenyl)methyl]sulfanyl}pyrimidine

• ChemBase编号: 86601
• 分子式: C17H22N2S
• 平均质量: 286.43498
• 单一同位素质量: 286.15036971
• SMILES: n1c(c(cnc1C(C)(C)C)SCc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)CSc1cnc(nc1C)C(C)(C)C
• InChI: InChI=1S/C17H22N2S/c1-12-7-6-8-14(9-12)11-20-15-10-18-16(17(3,4)5)19-13(15)2/h6-10H,11H2,1-5H3
• InChIKey: MGIUJTHEPPOXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-methyl-5-{[(3-methylphenyl)methyl]sulfanyl}pyrimidine
• IUPAC传统名: 2-tert-butyl-4-methyl-5-{[(3-methylphenyl)methyl]sulfanyl}pyrimidine
• 别名: 2-(tert-butyl)-4-methyl-5-[(3-methylbenzyl)thio]pyrimidine

登记号

• MDL号: MFCD00113158
• PubChem SID: 162073717
• PubChem CID: 2799542

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.299155
• LogD (pH = 7.4): 5.299496
• Log P: 5.2995005
• 摩尔折射率: 88.1025 cm^3
• 极化性: 33.871155 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