[2-(2-ethylphenoxy)ethyl]({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 714238
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(ncc(cn1)CN(CCOc1c(CC)cccc1)C)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(CCOc1ccccc1CC)C
• InChI: InChI=1S/C18H25N3OS/c1-4-16-8-6-7-9-17(16)22-11-10-21(3)14-15-12-19-18(20-13-15)23-5-2/h6-9,12-13H,4-5,10-11,14H2,1-3H3
• InChIKey: PAYFRDWNMVGNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-ethylphenoxy)ethyl]({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: [2-(2-ethylphenoxy)ethyl]({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine
• 别名: 2-(2-ethylphenoxy)-N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0098045
• LogD (pH = 7.4): 3.703417
• Log P: 4.153205
• 摩尔折射率: 98.9621 cm^3
• 极化性: 38.075207 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9