N-(1-(4-tert-Butylphenyl)-2-propyl)-2-amino-4-(3-tert-butyldimethylsilyloxypropyl)-6-methylpyrimidine | 192197-13-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-(1-(4-tert-Butylphenyl)-2-propyl)-2-amino-4-(3-tert-butyldimethylsilyloxypropyl)-6-methylpyrimidine
• CAS: 192197-13-0
• 化学式: C₂₇H₄₅N₃OSi
• 分子量: 455.759
• InChiKey: KZVCVUMAUMNUEK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.08
• 重原子数：
  32.0
• 可旋转键数：
  9.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  47.04
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  N-(1-(4-tert-Butylphenyl)-2-propyl)-2-amino-4-(3-tert-butyldimethylsilyloxypropyl)-6-methylpyrimidine 在 盐酸 、 水 、 sodium 作用下， 以 1,4-二氧六环 、 乙醇 为溶剂， 反应 72.0h， 生成 N-(1-(4-tert-Butylphenyl)-2-propyl)-2-amino-4-(3-hydroxypropyl)-6-methyl-3,4,5,6-tetrahydropyrimidine
  参考文献：
  名称：

  Rationally Designed Guanidine and Amidine Fungicides

  摘要：

  A previous investigation established that compounds containing a guanidinium or amidinium grouping are effective inhibitors of sterol Delta(8)-Delta(7) isomerase and/or Delta(14) reductase activity in plant pathogenic fungi. A binding model for known fungicidal inhibitors of this enzyme has now been used to rationally design further guanidinium or amidinium inhibitors. Three novel classes of chemistry were investigated. The results of biochemical testing against ergosterol biosynthesis in Ustilago maydis (DC) Corda and of in-vivo testing for fungicidal activity against Erysiphe graminis DC f. sp, hordei Marchal (powdery mildew of barley), do much to support the binding model, and compounds with significant fungicidal activity have been found.

  DOI：

  10.1002/(sici)1096-9063(199707)50:3<258::aid-ps587>3.0.co;2-3
• 作为产物：
  描述：

  1-(4-tert-Butylphenyl)-2-propylamine hydrochloride 反应 22.0h， 生成 N-(1-(4-tert-Butylphenyl)-2-propyl)-2-amino-4-(3-tert-butyldimethylsilyloxypropyl)-6-methylpyrimidine
  参考文献：
  名称：

  Rationally Designed Guanidine and Amidine Fungicides

  摘要：

  A previous investigation established that compounds containing a guanidinium or amidinium grouping are effective inhibitors of sterol Delta(8)-Delta(7) isomerase and/or Delta(14) reductase activity in plant pathogenic fungi. A binding model for known fungicidal inhibitors of this enzyme has now been used to rationally design further guanidinium or amidinium inhibitors. Three novel classes of chemistry were investigated. The results of biochemical testing against ergosterol biosynthesis in Ustilago maydis (DC) Corda and of in-vivo testing for fungicidal activity against Erysiphe graminis DC f. sp, hordei Marchal (powdery mildew of barley), do much to support the binding model, and compounds with significant fungicidal activity have been found.

  DOI：

  10.1002/(sici)1096-9063(199707)50:3<258::aid-ps587>3.0.co;2-3