3-methyl-4-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 221614
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: n1(c(nc2c(c1=O)cccc2)C(=O)NCc1cnccc1)C
• Canonical SMILES: O=c1n(C)c(nc2c1cccc2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C16H14N4O2/c1-20-14(15(21)18-10-11-5-4-8-17-9-11)19-13-7-3-2-6-12(13)16(20)22/h2-9H,10H2,1H3,(H,18,21)
• InChIKey: YKBQQLAFKJFEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: 3-methyl-4-oxo-N-(pyridin-3-ylmethyl)quinazoline-2-carboxamide

Database IDs

• PubChem SID: 164277524
• PubChem CID: 29147817

CALCULATED PROPERTIES

• Acid pKa: 13.024979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80771685
• LogD (pH = 7.4): 0.8792304
• Log P: 0.88024485
• Molar Refractivity: 83.2561 cm^3
• Polarizability: 30.4178 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds