[(2-methoxypyrimidin-5-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})propylamine

• ChemBase编号: 517684
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(ncc(CN(Cc2ccc(SC)cc2)CCC)cn1)OC
• Canonical SMILES: CCCN(Cc1cnc(nc1)OC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H23N3OS/c1-4-9-20(12-14-5-7-16(22-3)8-6-14)13-15-10-18-17(21-2)19-11-15/h5-8,10-11H,4,9,12-13H2,1-3H3
• InChIKey: YRCNXGDBPIOTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxypyrimidin-5-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})propylamine
• IUPAC传统名: [(2-methoxypyrimidin-5-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})propylamine
• 别名: N-[(2-methoxypyrimidin-5-yl)methyl]-N-[4-(methylthio)benzyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1636881
• LogD (pH = 7.4): 2.9366684
• Log P: 3.7442677
• 摩尔折射率: 94.3183 cm^3
• 极化性: 36.27851 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.8
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8