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

• ChemBase编号: 346742
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(ncc(cn1)CNCc1c(nccc1)OCC)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CNCc1cccnc1OCC
• InChI: InChI=1S/C16H22N4OS/c1-3-8-22-16-19-10-13(11-20-16)9-17-12-14-6-5-7-18-15(14)21-4-2/h5-7,10-11,17H,3-4,8-9,12H2,1-2H3
• InChIKey: CBTPECSMIWAHBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0204133
• LogD (pH = 7.4): 2.643079
• Log P: 2.9910347
• 摩尔折射率: 91.978 cm^3
• 极化性: 35.400967 Å^3
• 极化表面积: 59.93 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.5
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 9