Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
查看![2-chloro-N-cyclopropyl-5-iodo-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine 分子结构式](/api/mol/57990325/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- Cc1ccc(S(=O)(=O)n2cc(I)c3c(NC4CC4)nc(Cl)nc32)cc1
- InChIKey
- BSJSMVLCUFVLOF-UHFFFAOYSA-N
- 分子式
- C16H14ClIN4O2S
- 平均分子量
- 488.7 g/mol
- 单同位素质量
- 487.95707
COMPUTED
结构计算性质
- XLogP
- 4.7
- 极性表面积
- 85.3 Ų
- 氢键供体
- 1
- 氢键受体
- 5
- 可旋转键
- 4
- 重原子
- 25
- 形式电荷
- 0
- 复杂度
- 591
ALIASES
名称与别名
SCHEMBL1019247BSJSMVLCUFVLOF-UHFFFAOYSA-N2-chloro-N-cyclopropyl-5-iodo-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
REACTIONS
参与反应
Test data from https://doi.org/10.1039/C8SC04228D · 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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Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D
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uspto-grants-2015_09 · 10.6084/m9.figshare.5104873.v1 · US09139581B2
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uspto-grants-2015_09 · 10.6084/m9.figshare.5104873.v1 · US09139581B2
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uspto-grants-2015_09 · 10.6084/m9.figshare.5104873.v1 · US09139581B2
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