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结构：Cn1cc(C(=O)O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
HCID69431875

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]-1-methyl-1H-pyrrole-3-carboxylic acid

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carboxylic acid

C26H23ClN6O4518.9 g/mol
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IDENTITY

结构与身份

标准 SMILES
Cn1cc(C(=O)O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey
XFTWTTQGEHKQRJ-UHFFFAOYSA-N
分子式
C26H23ClN6O4
平均分子量
518.9 g/mol
单同位素质量
518.1469309

COMPUTED

结构计算性质

已同步
XLogP
2.7
极性表面积
114 Ų
氢键供体
1
氢键受体
6
可旋转键
6
重原子
37
形式电荷
0
复杂度
935

ALIASES

名称与别名

共 3 条
SCHEMBL5411209XFTWTTQGEHKQRJ-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]-1-methyl-1H-pyrrole-3-carboxylic acid

REACTIONS

参与反应

7 条
全部作为反应物作为生成物作为试剂作为催化剂作为溶剂
HRID85769

Training data from https://doi.org/10.1039/C8SC04228D (2/10)

作为反应物
HRID 85769 方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

查看条件与参与物
HRID169479

Training data from https://doi.org/10.1039/C8SC04228D (9/10)

作为反应物
HRID 169479 方程式

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

查看条件与参与物