N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)-3-methylbutanamide

• ChemBase ID: 185839
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: c12c(nc(NC(=O)CC(C)C)nc2)CC(CC1=O)(C)C
• Canonical SMILES: CC(CC(=O)Nc1ncc2c(n1)CC(CC2=O)(C)C)C
• InChI: InChI=1S/C15H21N3O2/c1-9(2)5-13(20)18-14-16-8-10-11(17-14)6-15(3,4)7-12(10)19/h8-9H,5-7H2,1-4H3,(H,16,17,18,20)
• InChIKey: JXWFSQDMFLCMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)-3-methylbutanamide
• IUPAC Traditional name: N-(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)-3-methylbutanamide

Database IDs

• PubChem SID: 164241749
• PubChem CID: 2715934

CALCULATED PROPERTIES

• Acid pKa: 11.936235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.167216
• LogD (pH = 7.4): 2.1672044
• Log P: 2.1672165
• Molar Refractivity: 78.1764 cm^3
• Polarizability: 29.336073 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds