3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[3-(dimethylamino)propyl]propanamide

• ChemBase ID: 222479
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCCCN(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)NCCCN(C)C
• InChI: InChI=1S/C18H26N4O4/c1-21(2)8-5-7-19-17(23)6-9-22-12-20-14-11-16(26-4)15(25-3)10-13(14)18(22)24/h10-12H,5-9H2,1-4H3,(H,19,23)
• InChIKey: XFNLBDFCFUVLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[3-(dimethylamino)propyl]propanamide
• IUPAC Traditional name: 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[3-(dimethylamino)propyl]propanamide

Database IDs

• PubChem SID: 164278389
• PubChem CID: 39378138

CALCULATED PROPERTIES

• Acid pKa: 14.945847
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4814565
• LogD (pH = 7.4): -2.0492573
• Log P: -0.15659091
• Molar Refractivity: 101.1099 cm^3
• Polarizability: 37.524826 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds