Tert-butyl 5-(aminomethyl)-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate | 368426-94-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: Tert-butyl 5-(aminomethyl)-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate
• 英文别名: tert-butyl 5-(aminomethyl)-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate
• CAS: 368426-94-2
• 化学式: C₁₇H₂₈N₄O₄
• 分子量: 352.434
• InChiKey: TXYCQRMYCZUHKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Tert-butyl 5-(aminomethyl)-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 15.0h， 生成 N-(2-Amino-4,6-dimethyl-pyrimidin-5-ylmethyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
  参考文献：
  名称：

  Non-covalent thrombin inhibitors featuring p 3 -heterocycles with P 1 -monocyclic arginine surrogates

  摘要：

  Investigations on P-2-P-3-heterocyclic dipeptide surrogates directed towards identification of an orally bioavailable thrombin inhibitor led us to pursue novel classes of achiral, non-covalent P-1-arginine derivatives. The design. synthesis. and biological activity of inhibitors NC1-NC30 that feature three classes of monocyclic P-1-arginine surrogates will be disclosed: (1) (hetero)aromatic amidines, amines and hydrox amidines, (2) 2-aminopyrazines. and (3) 2-aminopyrimidines and 2-aminotetrahydropyrimidines. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00129-4
• 作为产物：
  描述：

  2-氨基-5-溴-4,6-二甲基嘧啶 在 palladium on activated charcoal 盐酸 、 4-二甲氨基吡啶 、 氢气 作用下， 以 四氢呋喃 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 20.0 ℃ 、344.74 kPa 条件下， 反应 38.0h， 生成 Tert-butyl 5-(aminomethyl)-4,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate
  参考文献：
  名称：

  Non-covalent thrombin inhibitors featuring p 3 -heterocycles with P 1 -monocyclic arginine surrogates

  摘要：

  Investigations on P-2-P-3-heterocyclic dipeptide surrogates directed towards identification of an orally bioavailable thrombin inhibitor led us to pursue novel classes of achiral, non-covalent P-1-arginine derivatives. The design. synthesis. and biological activity of inhibitors NC1-NC30 that feature three classes of monocyclic P-1-arginine surrogates will be disclosed: (1) (hetero)aromatic amidines, amines and hydrox amidines, (2) 2-aminopyrazines. and (3) 2-aminopyrimidines and 2-aminotetrahydropyrimidines. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00129-4