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

• ChemBase ID: 218438
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCc1nc[nH]c1
• Canonical SMILES: Cc1nc2ccccc2c(=O)n1CCc1c[nH]cn1
• InChI: InChI=1S/C14H14N4O/c1-10-17-13-5-3-2-4-12(13)14(19)18(10)7-6-11-8-15-9-16-11/h2-5,8-9H,6-7H2,1H3,(H,15,16)
• InChIKey: YEECLDVKKHPZOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274348
• PubChem CID: 16408403

CALCULATED PROPERTIES

• Acid pKa: 13.101629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12993382
• LogD (pH = 7.4): 0.8695971
• Log P: 0.9216043
• Molar Refractivity: 74.0312 cm^3
• Polarizability: 26.915071 Å^3
• Polar Surface Area: 61.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds