[(2-ethoxypyridin-3-yl)methyl]({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})amine

• ChemBase编号: 751278
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(Sc2ncccn2)oc(cc1)CNCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNCc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C17H18N4O2S/c1-2-22-16-13(5-3-8-19-16)11-18-12-14-6-7-15(23-14)24-17-20-9-4-10-21-17/h3-10,18H,2,11-12H2,1H3
• InChIKey: CXRYFOCLHOLGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethoxypyridin-3-yl)methyl]({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})amine
• IUPAC传统名: [(2-ethoxypyridin-3-yl)methyl]({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})amine
• 别名: 1-(2-ethoxypyridin-3-yl)-N-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5220343
• LogD (pH = 7.4): 2.8081255
• Log P: 2.9255524
• 摩尔折射率: 94.2256 cm^3
• 极化性: 36.339462 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.59
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 8