Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![4-chloro-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-amine 分子结构式](/api/mol/86621898/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- Nc1nc(Cl)c2c(n1)-c1ccccc1CCC2
- InChIKey
- WVBKHJZXZPCYDG-UHFFFAOYSA-N
- 分子式
- C13H12ClN3
- 平均分子量
- 245.71 g/mol
- 单同位素质量
- 245.0719751
COMPUTED
结构计算性质
- XLogP
- 3.3
- 极性表面积
- 51.8 Ų
- 氢键供体
- 1
- 氢键受体
- 3
- 可旋转键
- 0
- 重原子
- 17
- 形式电荷
- 0
- 复杂度
- 273
ALIASES
名称与别名
SCHEMBL3341967WVBKHJZXZPCYDG-UHFFFAOYSA-N4-chloro-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-amine
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
查看
Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
查看
uspto-grants-2014_05 · 10.6084/m9.figshare.5104873.v1 · US08735411B2
查看
uspto-grants-2014_05 · 10.6084/m9.figshare.5104873.v1 · US08735411B2
查看
uspto-grants-2014_05 · 10.6084/m9.figshare.5104873.v1 · US08735411B2
查看
Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D
查看
uspto-grants-2012_09 · 10.6084/m9.figshare.5104873.v1 · US08268846B2
查看