N-[2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]acetamide

• ChemBase ID: 220031
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCC(=O)NCCc1[nH]cnc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCC(=O)NCCc1cnc[nH]1
• InChI: InChI=1S/C17H18N6O3/c24-15(19-6-5-12-7-18-10-21-12)8-20-16(25)9-23-11-22-14-4-2-1-3-13(14)17(23)26/h1-4,7,10-11H,5-6,8-9H2,(H,18,21)(H,19,24)(H,20,25)
• InChIKey: IETNTUZMTCXPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-5-yl)ethyl]-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]acetamide
• IUPAC Traditional name: N-[2-(3H-imidazol-4-yl)ethyl]-2-[2-(4-oxoquinazolin-3-yl)acetamido]acetamide

Database IDs

• PubChem SID: 164275941
• PubChem CID: 17571890

CALCULATED PROPERTIES

• Acid pKa: 12.093953
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2053797
• LogD (pH = 7.4): -1.7396643
• Log P: -1.6761847
• Molar Refractivity: 95.7134 cm^3
• Polarizability: 34.936455 Å^3
• Polar Surface Area: 119.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds