2,4-dimethoxy-6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1,3,5-triazine

• ChemBase编号: 438161
• 分子式: C15H23N7O2S
• 平均质量: 365.45382
• 单一同位素质量: 365.16339401
• SMILES: n1(c(nnc1SC)CC1CCN(c2nc(nc(n2)OC)OC)CC1)C
• Canonical SMILES: COc1nc(nc(n1)OC)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C15H23N7O2S/c1-21-11(19-20-15(21)25-4)9-10-5-7-22(8-6-10)12-16-13(23-2)18-14(17-12)24-3/h10H,5-9H2,1-4H3
• InChIKey: UJNLJQIGIOYRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1,3,5-triazine
• IUPAC传统名: 2,4-dimethoxy-6-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1,3,5-triazine
• 别名: 2,4-dimethoxy-6-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1,3,5-triazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.7229795
• LogD (pH = 7.4): 2.7233763
• Log P: 2.7233813
• 摩尔折射率: 100.8265 cm^3
• 极化性: 36.373352 Å^3
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.61
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 6