methyl[2-(methylsulfanyl)ethyl]{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 732084
• 分子式: C14H24N4S
• 平均质量: 280.43216
• 单一同位素质量: 280.17216779
• SMILES: c1(ncc(cn1)CN(CCSC)C)N1CCCCC1
• Canonical SMILES: CSCCN(Cc1cnc(nc1)N1CCCCC1)C
• InChI: InChI=1S/C14H24N4S/c1-17(8-9-19-2)12-13-10-15-14(16-11-13)18-6-4-3-5-7-18/h10-11H,3-9,12H2,1-2H3
• InChIKey: LZZKGYAGSHFNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(methylsulfanyl)ethyl]{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(methylsulfanyl)ethyl]{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-2-(methylthio)-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03901619
• LogD (pH = 7.4): 1.791026
• Log P: 2.4206975
• 摩尔折射率: 84.9075 cm^3
• 极化性: 31.949032 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.61
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6