6-amino-9-[5-chloro-6-(1-methylpiperidine-4-yloxy)pyridin-3-ylmethyl]-2-(2-methoxyethoxy)-7,9-dihydropurin-8-one | 1059071-60-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并嘧啶类
• 英文名称: 6-amino-9-[5-chloro-6-(1-methylpiperidine-4-yloxy)pyridin-3-ylmethyl]-2-(2-methoxyethoxy)-7,9-dihydropurin-8-one
• 英文别名: 6-amino-9-[[5-chloro-6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
• CAS: 1059071-60-1
• 化学式: C₂₀H₂₆ClN₇O₄
• 分子量: 463.924
• InChiKey: MBKQCIUBUREGKI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  32
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  128
• 氢给体数：
  2
• 氢受体数：
  9

文献信息

• NOVEL ADENINE COMPOUND
  申请人：Isobe Yoshiaki

  公开号：US20100093998A1

  公开（公告）日：2010-04-15

  A novel adenine compound represented by the formula (1): wherein A represents an (un)substituted aromatic carbocycle or (un)substituted aromatic heterocycle; L 1 and L 2 each independently represents straighted or branched alkylene, etc.; R 1 represents halogen, (un)substituted alkyl, (un)substituted alkenyl, (un)substituted alkynyl, (un)substituted cycloalkyl, (un)substituted aryl, or (un)substituted heteroaryl; R 2 and R 3 each independently represents hydrogen, or (un)substituted alkyl, (un)substituted alkenyl, (un)substituted alkynyl, (un)substituted cycloalkyl, (un)substituted saturated heterocycle, (un)substituted aryl, or (un)substituted heteroaryl, or R 2 combines together with L 2 or R 3 to form (un)substituted 4- to 8-membered nitrogen-containing saturated heterocycle; X is oxygen, sulfur, SO, SO 2 , NR 7 , NR 7 CO wherein R 7 is hydrogen or alkyl, or a single bond; provided that X is a single bond when R 1 is halogen, or a pharmaceutically acceptable salt thereof. The compound and salt are useful as a medicine.

  一种新型腺嘌呤化合物，其化学式为（1）：其中A代表（未）取代的芳香族碳环或（未）取代的芳香族杂环；L1和L2各自独立地代表直链或支链烷基等；R1代表卤素，（未）取代的烷基，（未）取代的烯基，（未）取代的炔基，（未）取代的环烷基，（未）取代的芳基或（未）取代的杂芳基；R2和R3各自独立地代表氢，或（未）取代的烷基，（未）取代的烯基，（未）取代的炔基，（未）取代的环烷基，（未）取代的饱和杂环，（未）取代的芳基或（未）取代的杂芳基，或R2与L2或R3结合形成（未）取代的含氮饱和杂环，其大小为4到8个成员；X为氧、硫、SO、SO2、NR7、NR7CO，其中R7为氢或烷基，或单键；但当R1为卤素时，X为单键，或其药学上可接受的盐。该化合物及其盐可用作药物。