HRID85769
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
作为生成物
Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看条件与参与物HCID58981082
5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methyl-1H-pyrrole-3-carboxamide
5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-carboxamide
C27H26ClN7O4548 g/mol
IDENTITY
结构与身份
- 标准 SMILES
- CONC(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2ccnc3ccc(Cl)cc23)n(C)c1
- InChIKey
- KQCBUTSCVORAQL-UHFFFAOYSA-N
- 分子式
- C27H26ClN7O4
- 平均分子量
- 548 g/mol
- 单同位素质量
- 547.17348
COMPUTED
结构计算性质
- XLogP
- 2.5
- 极性表面积
- 115 Ų
- 氢键供体
- 1
- 氢键受体
- 6
- 可旋转键
- 7
- 重原子
- 39
- 形式电荷
- 0
- 复杂度
- 968
ALIASES
名称与别名
SCHEMBL5399957KQCBUTSCVORAQL-UHFFFAOYSA-N5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methyl-1H-pyrrole-3-carboxamide
REACTIONS
参与反应
HRID1181713
uspto-grants-2007_10
作为生成物
uspto-grants-2007_10 · 10.6084/m9.figshare.5104873.v1 · US07285558B2
查看条件与参与物