2,4-dimethyl-5-{[(3-methylphenyl)methyl]sulfanyl}pyrimidine

• ChemBase编号: 86599
• 分子式: C14H16N2S
• 平均质量: 244.35524
• 单一同位素质量: 244.10341952
• SMILES: n1c(c(cnc1C)SCc1cccc(c1)C)C
• Canonical SMILES: Cc1cccc(c1)CSc1cnc(nc1C)C
• InChI: InChI=1S/C14H16N2S/c1-10-5-4-6-13(7-10)9-17-14-8-15-12(3)16-11(14)2/h4-8H,9H2,1-3H3
• InChIKey: KGGSHAXHJQHPIT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00110618
• PubChem SID: 162073715
• PubChem CID: 2799538

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5228043
• LogD (pH = 7.4): 3.5239403
• Log P: 3.5239549
• 摩尔折射率: 74.4001 cm^3
• 极化性: 28.334906 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true