{(S)-2,5-Dioxo-6-[2-(4-piperazine-1-yl-phenylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-3-yl}-acetic acid methylester

• 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: {(S)-2,5-Dioxo-6-[2-(4-piperazine-1-yl-phenylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-3-yl}-acetic acid methylester
• 英文别名: {(S)-2,5-Dioxo-6-[2-(4-piperazin-1-yl-phenylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-3-yl}-acetic acid methylester；methyl {(S)-2,5-dioxo-6-[2-(4-piperazin-1-yl-phenylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-3-yl}-acetate；methyl 2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetate
• 化学式: C₂₇H₂₇F₃N₈O₄
• 分子量: 584.558
• InChiKey: UYAYQBHFRMHLFM-FQEVSTJZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  42
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  150
• 氢给体数：
  5
• 氢受体数：
  13