3-[[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-2-[[4-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-2-methylanilino]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]methyl]anilino]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-4-methylbenzamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 3-[[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[4-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-2-[[4-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]-2-methylanilino]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]methyl]anilino]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-4-methylbenzamide
• 化学式: C90H110N28O6+2
• 分子量: 1680.0
• InChiKey: DFCKWFQJMQCJJK-UHFFFAOYSA-P

计算性质

• 辛醇/水分配系数(LogP)：
  13.3
• 重原子数：
  124
• 可旋转键数：
  23
• 环数：
  18.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  361
• 氢给体数：
  6
• 氢受体数：
  29