IPAD-DB ID | S00013 |
Name | 2-(4-methylpiperidin-1-yl)-N-(naphth-1-ylmethyl)pyrimidin-4-amine |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 1 H 2 4 N 4 |
Molecular Weight | 332.4 g/mol |
IUPAC Name | 2-(4-methylpiperidin-1-yl)-N-(naphthalen-1-ylmethyl)pyrimidin-4-amine |
InChI | InChI=1S/C21H24N4/c1-16-10-13-25(14-11-16)21-22-12-9-20(24-21)23-15-18-7-4-6-17-5-2-3-8-19(17)18/h2-9, 12, 16H, 10-11, 13-15H2, 1H3, (H, 22, 23, 24) |
InChIKey | NWKKJIKRNYNBQW-UHFFFAOYSA-N |
Canonical SMILES | CC1CCN(CC1)C2=NC=CC(=N2)NCC3=CC=CC4=CC=CC=C43 |
PubChem CID | 54587308 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 332.44 |
Hac(Computed by SwissADME) | 25 |
Volume(Computed by ADMETlab 2.0) | 360.442 |
Density(Computed by ADMETlab 2.0) | 0.922 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 4 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 24 |
Flexibility(Computed by ADMETlab 2.0) | 0.125 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -5.613 |
LogD(Computed by ADMETlab 2.0) | 4.333 |
logP(Computed by ADMETlab 2.0) | 5.09 |
TPSA(Computed by SwissADME) | 41.05 |
Hbond Acceptor(Computed by SwissADME) | 2 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 4 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
P-gp Substrate(Computed by SwissADME) | Yes |
CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -4.78 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 0 |
Bioavailability Score(Computed by SwissADME) | 0.55 |