3-Amino-4-{2-[(6-dimethylaminomethyl-pyridin-2-yl)methylthio]ethylamino}-1,2,5-thiadiazole 1-oxide | 87107-88-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-Amino-4-{2-[(6-dimethylaminomethyl-pyridin-2-yl)methylthio]ethylamino}-1,2,5-thiadiazole 1-oxide
• 英文别名: 3-amino-4-{2-[(6-dimethylaminomethyl-pyridin-2-yl)methylthio]ethylamino}-1,2,5-thiadiazole 1-oxide；3-Amino-4-{2-[(6-dimethylaminomethyl-2-pyridyl)methylthio]ethylamino}-1,2,5-thiadiazole 1-oxide；4-[2-[[6-[(Dimethylamino)methyl]pyridin-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine；4-[2-[[6-[(dimethylamino)methyl]pyridin-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
• CAS: 87107-88-8
• 化学式: C₁₃H₂₀N₆OS₂
• 分子量: 340.473
• InChiKey: UMTHCSXKPPAXDW-UHFFFAOYSA-N

物化性质

• 沸点：
  506.6±60.0 °C(Predicted)
• 密度：
  1.45±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  22
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  141
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3-Amino-4-{2-[(6-dimethylaminomethyl-pyridin-2-yl)methylthio]ethylamino}-1,2,5-thiadiazole 1-oxide 生成 3-Amino-4-{2-[(6-dimethylaminomethyl-pyridin-2-yl)methylthio]-ethylamino}-1,2,5-thiadiazole
  参考文献：
  名称：

  Substituted 3,4-diamino-1,2,5-thiadiazoles having histamine H.sub.2

  摘要：

  组成式为##STR1##的组胺H.sub.2-受体拮抗剂，其中A、m、Z、n和R.sup.1如本文所定义，并且它们的非毒性药用盐、水合物和溶剂合物是新型抗溃疡药物，通过环闭合取代的乙二亚胺酰胺的组成式##STR2##制备而成。

  公开号：

  US04528377A1
• 作为产物：
  描述：

  2,6-二氯甲基吡啶 在 sodium methylate 、 甲胺 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 79.0h， 生成 3-Amino-4-{2-[(6-dimethylaminomethyl-pyridin-2-yl)methylthio]ethylamino}-1,2,5-thiadiazole 1-oxide
  参考文献：
  名称：

  在一系列新型组胺H2受体拮抗剂中分子内相互作用的结构活性，理论和X射线研究。

  摘要：

  组胺H 2受体拮抗剂的呋喃环3-氨基-4-[[2-[[[5-[（[二甲基氨基）甲基] -2-呋喃基]-甲基]硫代]乙基]氨基] -1,2,5用噻吩，吡啶，苯和吡咯代替1-噻二唑一氧化物（1a）。这些类似物的相对受体亲和力通过体外和体内技术估算。建立了通过1a的单晶X射线分析观察到的堆叠相互作用的理论模型，并评估了进入这种相互作用的能力。对1a的吡啶类似物的X射线分析表明没有分子内堆积相互作用。根据观察到的受体亲和力对理论研究进行了评估，并评估了1a固态几何形状与受体结合几何形状的相关性。

  DOI：

  10.1021/jm00374a019

文献信息

• Process for preparing 1,2,5-thiadiazoles
  申请人：Bristol-Myers Company

  公开号：US04440933A1

  公开（公告）日：1984-04-03

  Histamine H.sub.2 -receptor antagonists of the formula ##STR1## wherein A, m, Z, n and R.sup.1 are as defined herein, and their nontoxic pharmaceutically acceptable salts, hydrates and solvates are novel anti-ulcer agents which are prepared by ring closure of a substituted ethanediimidamide of the formula ##STR2## with a compound of the formula R--S--R in which R is as defined herein.

  组成式为##STR1##的组胺H.sub.2-受体拮抗剂，其中A、m、Z、n和R.sup.1如本文所定义，以及它们的无毒药用可接受的盐、水合物和溶剂化合物是新型抗溃疡剂，通过将组成式为##STR2##的取代乙二亚胺环闭合物与组成式为R--S--R的化合物进行环闭合制备。
• Intermediates for preparing 3,4-diamino-1,2,5-thiadiazoles
  申请人：Bristol-Myers Company

  公开号：US04517366A1

  公开（公告）日：1985-05-14

  Histamine H.sub.2 -receptor antagonists of the formula ##STR1## wherein A, m, Z, n and R.sup.1 are as defined herein, and their nontoxic pharmaceutically acceptable salts, hydrates and solvates are novel anti-ulcer agents which are prepared by ring closure of a substituted ethanediimidamide of the formula ##STR2##

  组成公式为##STR1##的组胺H.sub.2-受体拮抗剂，其中A、m、Z、n和R.sup.1如本文所定义，并且它们的无毒药学上可接受的盐、水合物和溶剂化合物是新型抗溃疡药物，通过环闭合制备自##STR2##的取代乙二酰胺。
• Thiadiazole histamine H.sub.2 -antagonists
  申请人：Bristol-Myers Company

  公开号：US04471122A1

  公开（公告）日：1984-09-11

  Histamine H.sub.2 -antagonists of the formula ##STR1## wherein p is 1 or 2; R.sup.1 is hydroxy, amino, substituted amino or a 5- to 9-membered fully saturated nitrogen-containing heterocyclic ring attached via its nitrogen atom; m is an integer of from 0 to 2; n is an integer of from 2 to 4; Z is sulfur, oxygen or methylene; and A is an optionally substituted phenyl, imidazolyl, thiazolyl, isothiazolyl, oxazolyl, isoxazolyl, triazolyl, thiadiazolyl, oxadiazolyl, furyl, thienyl or pyridyl ring; and nontoxic pharmaceutically acceptable salts, hydrates, solvates or N-oxides thereof are novel anti-ulcer agents. Intermediates and processes for their preparation are disclosed.

  组织名称为##STR1##的组织胺H.sub.2-拮抗剂，其中p为1或2；R.sup.1为羟基、氨基、取代氨基或通过其氮原子连接的含氮5-至9-成员完全饱和的杂环环；m为0到2的整数；n为2到4的整数；Z为硫、氧或亚甲基；A为可选择取代的苯基、咪唑基、噻唑基、异噻唑基、噁唑基、异噁唑基、三唑基、噻二唑基、噁二唑基、呋喃基、噻吩基或吡啶基环；以及其新型抗溃疡剂的无毒药用盐、水合物、溶剂合物或N-氧化物。披露了其制备的中间体和方法。
• Chemical compounds
  申请人：Bristol-Myers Company

  公开号：US04394508A1

  公开（公告）日：1983-07-19

  Histamine H.sub.2 -antagonists of the formula ##STR1## wherein p is 1 or 2; R.sup.1 is hydroxy, amino, substituted amino or a 5- to 9-membered fully saturated nitrogen-containing heterocyclic ring attached via its nitrogen atom; m is an integer of from 0 to 2; n is an integer of from 2 to 4; Z is sulfur, oxygen or methylene; and A is an optionally substituted phenyl, imidazolyl, thiazolyl, isothiazolyl, oxazolyl, isoxazolyl, triazolyl, thiadiazolyl, oxadiazolyl, furyl, thienyl or pyridyl ring; and nontoxic pharmaceutically acceptable salts, hydrates, solvates or N-oxides thereof are novel anti-ulcer agents. Intermediates and processes for their preparation are disclosed.

  组胺H.sub.2-拮抗剂的化学结构为##STR1##，其中p为1或2；R.sup.1为羟基、氨基、取代氨基或通过其氮原子连接的5至9成员完全饱和的含氮杂环环；m为0至2的整数；n为2至4的整数；Z为硫、氧或亚甲基；A为可选择取代的苯基、咪唑基、噻唑基、异噻唑基、噁唑基、异噁唑基、三唑基、噻二唑基、噁二唑基、呋喃基、噻吩基或吡啶基环；以及其非毒性的药学可接受的盐、水合物、溶剂合物或N-氧化物是新型抗溃疡药物。揭示了其中间体和制备方法。
• Histamine H.sub.2 -antagonists
  申请人：Bristol-Myers Company

  公开号：US04510309A1

  公开（公告）日：1985-04-09

  Histamine H.sub.2 -antagonists of the formula ##STR1## wherein p is 1 or 2; R.sup.1 is hydroxy, amino, substituted amino or a 5- to 9-membered fully saturated nitrogen-containing heterocyclic ring attached via its nitrogen atom; m is an integer of from 0 to 2, n is an integer of from 2 to 4; Z is sulfur, oxygen or methylene; and A is an optionally substituted phenyl, imidazolyl, thiazolyl, isothiazolyl, oxazolyl, isoxazolyl, triazolyl, thiadiazolyl, oxadiazolyl, furyl, thienyl or pyridyl ring; and nontoxic pharmaceutically acceptable salts, hydrates, solvates or N-oxides thereof are novel anti-ulcer agents. Intermediates and processes for their preparation are disclosed.

  组式为##STR1##的组胺H.sub.2-拮抗剂，其中p为1或2；R.sup.1为羟基、氨基、取代氨基或通过其氮原子连接的含氮杂环环的5到9成员完全饱和的环；m为0到2的整数，n为2到4的整数；Z为硫、氧或亚甲基；A为可选取代的苯基、咪唑基、噻唑基、异噻唑基、噁唑基、异噁唑基、三唑基、噻二唑基、噁二唑基、呋喃基、噻吩基或吡啶基环；以及其非毒性药用可接受的盐、水合物、溶剂合物或N-氧化物是新型抗溃疡药物。公开了其制备的中间体和方法。