7-methoxy-N,N-dimethyl-6-[2-(quinolin-2-yl)ethoxy]quinazolin-4-amine

• ChemBase ID: 172936
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: n1cnc2c(c1N(C)C)cc(c(c2)OC)OCCc1ccc2c(n1)cccc2
• Canonical SMILES: COc1cc2ncnc(c2cc1OCCc1ccc2c(n1)cccc2)N(C)C
• InChI: InChI=1S/C22H22N4O2/c1-26(2)22-17-12-21(20(27-3)13-19(17)23-14-24-22)28-11-10-16-9-8-15-6-4-5-7-18(15)25-16/h4-9,12-14H,10-11H2,1-3H3
• InChIKey: DHUGCEREBSKVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N,N-dimethyl-6-[2-(quinolin-2-yl)ethoxy]quinazolin-4-amine
• IUPAC Traditional name: 7-methoxy-N,N-dimethyl-6-[2-(quinolin-2-yl)ethoxy]quinazolin-4-amine
• Synonyms: 7-Methoxy-N,N-dimethyl-6-[2-(2-quinolinyl)ethoxy]-4-quinazolinamine; 7-Methoxy-N,N-dimethyl-6-[2-(quinolin-2-yl)ethoxy]quinazolin-4-amine

Database IDs

• CAS Number: 1006890-24-9
• PubChem SID: 164228846
• PubChem CID: 24945791

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6941183
• LogD (pH = 7.4): 4.0074635
• Log P: 4.0128336
• Molar Refractivity: 109.1801 cm^3
• Polarizability: 43.919556 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M262455

7-Methoxy-N,N-dimethyl-6-[2-(quinolin-2-yl)ethoxy]quinazolin-4-amine is a potent and selective compound in the phosphodiesterase 10A (PDE10A) inhibitor lead series for schizophrenia therapy.

REFERENCES

• Helal, C.J. et al.: J. Med. Chem., 54, 4536 (2011)