(E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
Formula:C22H25N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile |
| MolecularFormula | C22H25N5O3 |
| Smiles | N#C/C(/C(N1CCOCC1)=O)=C\C1=C(N2CCCCCC2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C22H25N5O3/c23-16-17(21(28)26-11-13-30-14-12-26)15-18-20(25-8-4-1-2-5-9-25)24-19-7-3-6-10-27(19)22(18)29/h3,6-7,10,15H,1-2,4-5,8-9,11-14H2 |
| InChIK | AJUHYDZOXKVBCY-UHFFFAOYSA-N |
| TotalMolweight | 407.473 |
| Molweight | 407.473 |
| MonoisotopicMass | 407.19574 |
| CLogP | 1.1243 |
| CLogS | -3.146 |
| H Acceptors | 8 |
| TotalSurfaceArea | 318.81 |
| Relative PSA | 0.22521 |
| PolarSurfaceArea | 89.24 |
| Druglikeness | -4.2276 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Sp3Atoms | 11 |
| Symmetricatoms | 5 |
| Amides | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile | 2 - (E)-3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
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