methyl 4-{2-[7-(azepan-1-yl)-3-oxo[1,2,4]triazolo[4,3-a]pyrimidin-2(3H)-yl]acetamido}benzoate
Chemical Structure Depiction of
methyl 4-{2-[7-(azepan-1-yl)-3-oxo[1,2,4]triazolo[4,3-a]pyrimidin-2(3H)-yl]acetamido}benzoate
methyl 4-{2-[7-(azepan-1-yl)-3-oxo[1,2,4]triazolo[4,3-a]pyrimidin-2(3H)-yl]acetamido}benzoate
Compound characteristics
| Compound ID: | P573-1567 |
| Compound Name: | methyl 4-{2-[7-(azepan-1-yl)-3-oxo[1,2,4]triazolo[4,3-a]pyrimidin-2(3H)-yl]acetamido}benzoate |
| Molecular Weight: | 424.46 |
| Molecular Formula: | C21 H24 N6 O4 |
| Smiles: | COC(c1ccc(cc1)NC(CN1C(N2C=CC(=NC2=N1)N1CCCCCC1)=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.4859 |
| logD: | 2.4854 |
| logSw: | -2.9073 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 89.71 |
| InChI Key: | SDERFCWWYWSJMP-UHFFFAOYSA-N |