3,9-dihydro-1-methyl-3-propyl-1H-Purine-2,6-dione | 118024-67-2
3,9-dihydro-1-methyl-3-propyl-1H-Purine-2,6-dione
118024-67-2
C9H12N4O2
208.21718
名称和标识符
InChIKey |
MCPROACZLSAAPY-UHFFFAOYSA-N |
Inchi |
InChI=1S/C9H12N4O2/c1-3-4-13-7-6(10-5-11-7)8(14)12(2)9(13)15/h5H,3-4H2,1-2H3,(H,10,11) |
SMILES |
CN1C(=O)C2=C(NC=N2)N(CCC)C1=O |
别名信息
- 英文别名 -
- 3,9-dihydro-1-methyl-3-propyl-1H-Purine-2,6-dione
- 1H-Purine-2,6-dione,3,9-dihydro-1-methyl-3-propyl-
- 1-methyl-3-propyl-7H-purine-2,6-dione
- 3,7-Dihydro-1-methyl-3-propyl-1H-purine-2,6-dione
- XT-10
- 1-Methyl-3-propyl-7H-purine-2,6(1H,3H)-dione
- 1-methyl-3-propyl-3,7-dihydro-1H-purine-2,6-dione
- 1-Methyl-3-propylxanthine
- PD179605
- CHEMBL286976
- CHEBI:145517
- 1-methyl-3-n-propylxanthine
- Xanthine, 1-methyl-3-propyl-
- 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-propyl-
- BDBM50001509
- 3,9-DIHYDRO-1-METHYL-3-PROPYL-1H-PURINE-2,6-DIONE
- SCHEMBL9765669
- 1H-PURINE-2,6-DIONE, 3,9-DIHYDRO-1-METHYL-3-PROP
- 3,7-dihydro-1-methyl-3-propyl-1H-purine-2,6-dione
- DTXSID10879542
- 118024-67-2
- UNII-DWZ57272FA
- 1-methyl-3-propyl-7H-xanthine
- 1H-PURINE-2,6-DIONE, 3,9-DIHYDRO-1-METHYL-3-PROPYL-
- DWZ57272FA
- 1-Methyl-3-propyl-3,7-dihydro-purine-2,6-dione
物化性质
实验特性
沸点 |
450.7°Cat760mmHg |
闪点 |
226.4°C |
密度 |
1.326 |
计算特性
精确分子量 |
208.096026 |
氢键供体数量 |
1 |
氢键受体数量 |
2 |
可旋转化学键数量 |
2 |
同位素质量 |
208.096026 |
重原子数量 |
15 |
复杂度 |
294 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
0 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
1 |
拓扑分子极性表面积 |
69.3 |
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