Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![(7-Bromo-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-(4-morpholin-4-yl-phenyl)-amine 分子结构式](/api/mol/54578326/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- Brc1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nn12
- InChIKey
- IENAZHLHWMPWED-UHFFFAOYSA-N
- 分子式
- C16H16BrN5O
- 平均分子量
- 374.23 g/mol
- 单同位素质量
- 373.05382
COMPUTED
结构计算性质
- XLogP
- 3.1
- 极性表面积
- 54.7 Ų
- 氢键供体
- 1
- 氢键受体
- 5
- 可旋转键
- 3
- 重原子
- 23
- 形式电荷
- 0
- 复杂度
- 387
ALIASES
名称与别名
SCHEMBL519923IENAZHLHWMPWED-UHFFFAOYSA-N(7-Bromo-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-(4-morpholin-4-yl-phenyl)-amine
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D
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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
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