N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 224716
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)NCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C17H16N4O2/c1-12-20-15-7-3-2-6-14(15)17(23)21(12)10-9-19-16(22)13-5-4-8-18-11-13/h2-8,11H,9-10H2,1H3,(H,19,22)
• InChIKey: UPJHJDZSPUQKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]pyridine-3-carboxamide

Database IDs

• PubChem SID: 164280626
• PubChem CID: 30370772

CALCULATED PROPERTIES

• Acid pKa: 13.829505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6471004
• LogD (pH = 7.4): 0.6553751
• Log P: 0.6554814
• Molar Refractivity: 88.1938 cm^3
• Polarizability: 32.047688 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds