3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase ID: 222242
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCCN(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C17H24N4O4/c1-20(2)8-6-18-16(22)5-7-21-11-19-13-10-15(25-4)14(24-3)9-12(13)17(21)23/h9-11H,5-8H2,1-4H3,(H,18,22)
• InChIKey: HCLJPLTZSOPJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC Traditional name: 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(dimethylamino)ethyl]propanamide

Database IDs

• PubChem SID: 164278152
• PubChem CID: 39377841

CALCULATED PROPERTIES

• Acid pKa: 14.823012
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1057127
• LogD (pH = 7.4): -1.3562187
• Log P: -0.21655065
• Molar Refractivity: 96.2445 cm^3
• Polarizability: 35.691605 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds