3-cyclopropyl-2-(2-methylpropyl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 124613
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: N1(C(=O)c2c(NC1CC(C)C)cccc2)C1CC1
• Canonical SMILES: CC(CC1Nc2ccccc2C(=O)N1C1CC1)C
• InChI: InChI=1S/C15H20N2O/c1-10(2)9-14-16-13-6-4-3-5-12(13)15(18)17(14)11-7-8-11/h3-6,10-11,14,16H,7-9H2,1-2H3
• InChIKey: SOILUABJWFRAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-2-(2-methylpropyl)-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 3-cyclopropyl-2-(2-methylpropyl)-1,2-dihydroquinazolin-4-one
• Synonyms: 3-cyclopropyl-2-isobutyl-2,3-dihydroquinazolin-4(1H)-one

Database IDs

• PubChem SID: 162218966
• PubChem CID: 51052028

CALCULATED PROPERTIES

• Acid pKa: 13.837596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.396123
• LogD (pH = 7.4): 3.3961504
• Log P: 3.3961506
• Molar Refractivity: 73.636 cm^3
• Polarizability: 27.573084 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true