N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 539531
• Molecular Formular: C21H18N6O2
• Molecular Mass: 386.40662
• Monoisotopic Mass: 386.14912385
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H18N6O2/c1-27(13-18-25-17-10-6-5-9-16(17)19(28)26-18)20(29)14-11-22-21(23-12-14)24-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,22,23,24)(H,25,26,28)
• InChIKey: AOAVPGNQDRXTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.648396
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9408263
• LogD (pH = 7.4): 1.9390848
• Log P: 1.9412092
• Molar Refractivity: 110.8571 cm^3
• Polarizability: 40.051373 Å^3
• Polar Surface Area: 99.58 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: 0.77
• LOG S: -2.67
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 5