N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 569518
• Molecular Formular: C20H17N5O2
• Molecular Mass: 359.38128
• Monoisotopic Mass: 359.13822481
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)NC(c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C20H17N5O2/c26-19-15-8-4-5-9-16(15)22-18(24-19)20(27)23-17(12-25-11-10-21-13-25)14-6-2-1-3-7-14/h1-11,13,17H,12H2,(H,23,27)(H,22,24,26)
• InChIKey: AQWUBYMQCHAICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-4-oxo-3H-quinazoline-2-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-oxo-3,4-dihydro-2-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8245535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3077883
• LogD (pH = 7.4): 1.6440117
• Log P: 1.6417595
• Molar Refractivity: 102.127 cm^3
• Polarizability: 37.71831 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.85
• LOG S: -4.52
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5