ethyl({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 423728
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(ncc(CN(Cc2ccncc2)CC)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN(Cc1ccncc1)CC
• InChI: InChI=1S/C16H22N4S/c1-3-9-21-16-18-10-15(11-19-16)13-20(4-2)12-14-5-7-17-8-6-14/h5-8,10-11H,3-4,9,12-13H2,1-2H3
• InChIKey: NBUFYDWUFSUDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: ethyl({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: N-{[2-(propylthio)pyrimidin-5-yl]methyl}-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

Provided by Chembridge

• Log P: 2.58
• LOG S: -1.3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 90.496 cm^3
• 极化性: 34.7313 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98729277
• LogD (pH = 7.4): 2.6071537
• Log P: 2.9372964