methyl({[4-(methylsulfanyl)phenyl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase编号: 491655
• 分子式: C14H17N3S
• 平均质量: 259.36988
• 单一同位素质量: 259.11431856
• SMILES: n1c(CN(Cc2ccc(SC)cc2)C)cncc1
• Canonical SMILES: CSc1ccc(cc1)CN(Cc1nccnc1)C
• InChI: InChI=1S/C14H17N3S/c1-17(11-13-9-15-7-8-16-13)10-12-3-5-14(18-2)6-4-12/h3-9H,10-11H2,1-2H3
• InChIKey: ZMVZUKYUDSCHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(methylsulfanyl)phenyl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl({[4-(methylsulfanyl)phenyl]methyl})(pyrazin-2-ylmethyl)amine
• 别名: N-methyl-1-[4-(methylthio)phenyl]-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73866785
• LogD (pH = 7.4): 1.8428856
• Log P: 1.9134599
• 摩尔折射率: 77.1362 cm^3
• 极化性: 30.077085 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -1.66
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5