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结构：CC(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC(C)C)c3nn2Cc2c[nH]c3ccc(Cl)cc23)n(C)c1
HCID58981140

3-(4-acetyl-1-methyl-1H-pyrrol-2-yl)-2-[(5-chloro-1H-indol-3-yl)methyl]-7-isobutyl-5-methyl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione

3-(4-acetyl-1-methylpyrrol-2-yl)-2-[(5-chloro-1H-indol-3-yl)methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C26H27ClN6O3507 g/mol
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IDENTITY

结构与身份

标准 SMILES
CC(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC(C)C)c3nn2Cc2c[nH]c3ccc(Cl)cc23)n(C)c1
InChIKey
XLTXTAOFLXGVHC-UHFFFAOYSA-N
分子式
C26H27ClN6O3
平均分子量
507 g/mol
单同位素质量
506.1833164

COMPUTED

结构计算性质

已同步
XLogP
3.3
极性表面积
96.2 Ų
氢键供体
1
氢键受体
4
可旋转键
6
重原子
36
形式电荷
0
复杂度
888

ALIASES

名称与别名

共 3 条
SCHEMBL5399461XLTXTAOFLXGVHC-UHFFFAOYSA-N3-(4-acetyl-1-methyl-1H-pyrrol-2-yl)-2-[(5-chloro-1H-indol-3-yl)methyl]-7-isobutyl-5-methyl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione

REACTIONS

参与反应

11 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
HRID87051

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

作为反应物
HRID 87051 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
HRID112080

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

作为反应物
HRID 112080 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
HRID152842

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

作为反应物
HRID 152842 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
HRID1116772

Training data from https://doi.org/10.1039/C8SC04228D (7/10)

作为反应物
HRID 1116772 方程式

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

查看条件与参与物