N,2-dimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-4-phenylpyridine-3-carboxamide

• ChemBase ID: 785006
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: c1(C(=O)N(Cc2[nH]c(=O)c3c(n2)cccc3)C)c(c2ccccc2)ccnc1C
• Canonical SMILES: CN(C(=O)c1c(C)nccc1c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C23H20N4O2/c1-15-21(17(12-13-24-15)16-8-4-3-5-9-16)23(29)27(2)14-20-25-19-11-7-6-10-18(19)22(28)26-20/h3-13H,14H2,1-2H3,(H,25,26,28)
• InChIKey: LMEKZGHJGCAQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-4-phenylpyridine-3-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-phenylpyridine-3-carboxamide
• Synonyms: N,2-dimethyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-4-phenylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.648704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2009306
• LogD (pH = 7.4): 2.3032906
• Log P: 2.3069308
• Molar Refractivity: 113.3314 cm^3
• Polarizability: 42.911633 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.64
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4