Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-2,3-dihydro-1H-inden-2-ol 分子结构式](/api/mol/22147281/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CCc1nc(NC2c3ccccc3CC2O)c(CC)nc1Br
- InChIKey
- BNIBXLPWDAIJOG-UHFFFAOYSA-N
- 分子式
- C17H20BrN3O
- 平均分子量
- 362.3 g/mol
- 单同位素质量
- 361.07897
COMPUTED
结构计算性质
- XLogP
- 3.7
- 极性表面积
- 58 Ų
- 氢键供体
- 2
- 氢键受体
- 4
- 可旋转键
- 4
- 重原子
- 22
- 形式电荷
- 0
- 复杂度
- 370
物化、安全与法规信息正在同步。
ALIASES
名称与别名
SCHEMBL6649037
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 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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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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