2,4,5-trimethyl-6-{4-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 492822
• 分子式: C14H23N3S
• 平均质量: 265.41752
• 单一同位素质量: 265.16126875
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C14H23N3S/c1-10-11(2)15-12(3)16-14(10)17-7-5-13(6-8-17)9-18-4/h13H,5-9H2,1-4H3
• InChIKey: ROZGOROVXYQBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethyl-6-{4-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2,4,5-trimethyl-6-{4-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine
• 别名: 2,4,5-trimethyl-6-{4-[(methylthio)methyl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1602864
• LogD (pH = 7.4): 3.343514
• Log P: 3.4373045
• 摩尔折射率: 80.9434 cm^3
• 极化性: 30.189247 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.23
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3