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

• ChemBase ID: 221859
• Molecular Formular: C21H23N5O5
• Molecular Mass: 425.43782
• Monoisotopic Mass: 425.16991886
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NCc1ccncc1)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C21H23N5O5/c1-13(20(28)23-10-14-4-6-22-7-5-14)25-19(27)11-26-12-24-16-9-18(31-3)17(30-2)8-15(16)21(26)29/h4-9,12-13H,10-11H2,1-3H3,(H,23,28)(H,25,27)/t13-/m0/s1
• InChIKey: WLOAYMBCGDKUQK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277769
• PubChem CID: 29148448

CALCULATED PROPERTIES

• Acid pKa: 11.655885
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.612127
• LogD (pH = 7.4): -0.50357515
• Log P: -0.50192624
• Molar Refractivity: 113.2791 cm^3
• Polarizability: 42.265312 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds