3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(pyridin-2-ylmethyl)propanamide

• ChemBase ID: 221380
• Molecular Formular: C21H23N5O5
• Molecular Mass: 425.43782
• Monoisotopic Mass: 425.16991886
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCC(=O)NCc1ncccc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCC(=O)NCc1ccccn1
• InChI: InChI=1S/C21H23N5O5/c1-30-17-9-15-16(10-18(17)31-2)25-13-26(21(15)29)12-20(28)23-8-6-19(27)24-11-14-5-3-4-7-22-14/h3-5,7,9-10,13H,6,8,11-12H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: HMYHSMFEPKKGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277290
• PubChem CID: 29147212

CALCULATED PROPERTIES

• Acid pKa: 14.267034
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7707018
• LogD (pH = 7.4): -0.7524438
• Log P: -0.75220585
• Molar Refractivity: 112.9624 cm^3
• Polarizability: 42.26637 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds