3-[3-(1H-imidazol-1-yl)propyl]-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 186489
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCCn1cncc1
• Canonical SMILES: Cc1nc2ccccc2c(=O)n1CCCn1cncc1
• InChI: InChI=1S/C15H16N4O/c1-12-17-14-6-3-2-5-13(14)15(20)19(12)9-4-8-18-10-7-16-11-18/h2-3,5-7,10-11H,4,8-9H2,1H3
• InChIKey: HPXWBMAYHXJEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-imidazol-1-yl)propyl]-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[3-(imidazol-1-yl)propyl]-2-methylquinazolin-4-one

Database IDs

• PubChem SID: 164242399
• PubChem CID: 742176

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42801064
• LogD (pH = 7.4): 0.89529836
• Log P: 0.9640032
• Molar Refractivity: 79.0925 cm^3
• Polarizability: 28.754826 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds