[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 834910
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(c(c(cc(n1)C)C)CNCc1cnc(nc1)SCCC)OC
• Canonical SMILES: CCCSc1ncc(cn1)CNCc1c(C)cc(nc1OC)C
• InChI: InChI=1S/C17H24N4OS/c1-5-6-23-17-19-9-14(10-20-17)8-18-11-15-12(2)7-13(3)21-16(15)22-4/h7,9-10,18H,5-6,8,11H2,1-4H3
• InChIKey: VPDAHVNTUBPEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(2-methoxy-4,6-dimethylpyridin-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): 1.1910018
• LogD (pH = 7.4): 2.8575528
• Log P: 3.2790184
• 摩尔折射率: 96.8621 cm^3
• 极化性: 37.088467 Å^3
• 极化表面积: 59.93 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.96
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 8