2-methyl-N-{5-oxo-7-[4-(propan-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl}butanamide

• ChemBase ID: 203045
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c12c(nc(NC(=O)C(CC)C)nc2)CC(CC1=O)c1ccc(cc1)C(C)C
• Canonical SMILES: CCC(C(=O)Nc1ncc2c(n1)CC(CC2=O)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C22H27N3O2/c1-5-14(4)21(27)25-22-23-12-18-19(24-22)10-17(11-20(18)26)16-8-6-15(7-9-16)13(2)3/h6-9,12-14,17H,5,10-11H2,1-4H3,(H,23,24,25,27)
• InChIKey: GBOBWLUFIBYMHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{5-oxo-7-[4-(propan-2-yl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-yl}butanamide
• IUPAC Traditional name: N-[7-(4-isopropylphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-methylbutanamide

Database IDs

• PubChem SID: 164258955
• PubChem CID: 4668795

CALCULATED PROPERTIES

• Acid pKa: 11.909676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5019493
• LogD (pH = 7.4): 4.501937
• Log P: 4.50195
• Molar Refractivity: 108.013 cm^3
• Polarizability: 40.679947 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds