5-Methyl-pyridine-2-sulfonic acid [6-chloro-2-cyclopropyl-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-amide | 556066-74-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-Methyl-pyridine-2-sulfonic acid [6-chloro-2-cyclopropyl-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-amide
• CAS: 556066-74-1
• 化学式: C₂₀H₁₉ClN₄O₄S
• 分子量: 446.914
• InChiKey: RJFYEFXNHQXTFP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.31
• 重原子数：
  30.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  103.3
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  5-Methyl-pyridine-2-sulfonic acid [6-chloro-2-cyclopropyl-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-amide 在 sodium hydride 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 5-Methyl-pyridine-2-sulfonic acid [2-cyclopropyl-6-(2-ethanesulfonylamino-ethoxy)-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-amide
  参考文献：
  名称：

  Bis-sulfonamides as endothelin receptor antagonists

  摘要：

  Modification of the structure of bosentan 1, the first marketed endothelin receptor antagonist (Tracleer(TM)), by introduction of a second sulfonamide function at the alkoxy side chain, led to bis-sulfonamides 2. This allowed to prepare dual ETA/ETB as well as ETB receptor selective antagonists, which could serve as tools to investigate the pharmacological consequences of selective ETB receptor blockade. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01083-1
• 作为产物：
  描述：

  4,6-dichloro-5-(2-methoxyphenoxy)-2-cyclopropyl-pyrimidine 、 5-Methyl-2-pyridine sulfonamide potassium salt 以 二甲基亚砜 为溶剂， 生成 5-Methyl-pyridine-2-sulfonic acid [6-chloro-2-cyclopropyl-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-amide
  参考文献：
  名称：

  Bis-sulfonamides as endothelin receptor antagonists

  摘要：

  Modification of the structure of bosentan 1, the first marketed endothelin receptor antagonist (Tracleer(TM)), by introduction of a second sulfonamide function at the alkoxy side chain, led to bis-sulfonamides 2. This allowed to prepare dual ETA/ETB as well as ETB receptor selective antagonists, which could serve as tools to investigate the pharmacological consequences of selective ETB receptor blockade. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01083-1