N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

• ChemBase ID: 228163
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: c1(nc(cc(n1)C)C)Nc1cc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)ccc1
• Canonical SMILES: Cc1cc(C)nc(n1)Nc1cccc(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H31N5O/c1-16-13-17(2)26-23(25-16)27-20-9-5-7-18(14-20)22(29)24-15-19-8-6-12-28-11-4-3-10-21(19)28/h5,7,9,13-14,19,21H,3-4,6,8,10-12,15H2,1-2H3,(H,24,29)(H,25,26,27)/t19-,21+/m0/s1
• InChIKey: DHPJAIAGVCMRQQ-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

Database IDs

• PubChem SID: 164284073
• PubChem CID: 71755279

CALCULATED PROPERTIES

• Acid pKa: 13.016249
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4353141
• LogD (pH = 7.4): 0.9105147
• Log P: 2.9446008
• Molar Refractivity: 116.2951 cm^3
• Polarizability: 44.11212 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds