N-(4-{1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)acetamide

• ChemBase ID: 671720
• Molecular Formular: C20H17N5O2
• Molecular Mass: 359.38128
• Monoisotopic Mass: 359.13822481
• SMILES: c1(=O)[nH]c(nc2c1cccc2)Cn1c(ncc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H17N5O2/c1-13(26)22-15-8-6-14(7-9-15)19-21-10-11-25(19)12-18-23-17-5-3-2-4-16(17)20(27)24-18/h2-11H,12H2,1H3,(H,22,26)(H,23,24,27)
• InChIKey: HIPCZZPPQRRKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[(4-oxo-3H-quinazolin-2-yl)methyl]imidazol-2-yl}phenyl)acetamide
• Synonyms: N-(4-{1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2365657
• LogD (pH = 7.4): 1.7932762
• Log P: 1.815702
• Molar Refractivity: 114.7049 cm^3
• Polarizability: 38.371002 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -3.04
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4