methyl 3-[2-({4-[1-(but-2-ynoyl)piperidin-4-yl]-2-methylpyrimidine-5-carbonyl}amino)ethyl]benzoate
Chemical Structure Depiction of
methyl 3-[2-({4-[1-(but-2-ynoyl)piperidin-4-yl]-2-methylpyrimidine-5-carbonyl}amino)ethyl]benzoate
methyl 3-[2-({4-[1-(but-2-ynoyl)piperidin-4-yl]-2-methylpyrimidine-5-carbonyl}amino)ethyl]benzoate
Compound characteristics
| Compound ID: | T003-0116 |
| Compound Name: | methyl 3-[2-({4-[1-(but-2-ynoyl)piperidin-4-yl]-2-methylpyrimidine-5-carbonyl}amino)ethyl]benzoate |
| Molecular Weight: | 448.52 |
| Molecular Formula: | C25 H28 N4 O4 |
| Smiles: | CC#CC(N1CCC(CC1)c1c(cnc(C)n1)C(NCCc1cccc(c1)C(=O)OC)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.7064 |
| logD: | 2.7064 |
| logSw: | -3.0207 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 81.264 |
| InChI Key: | YRIXTLNJJRZHRL-UHFFFAOYSA-N |