2-[4-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 359646
• Molecular Formular: C21H17N5O3
• Molecular Mass: 387.39138
• Monoisotopic Mass: 387.13313943
• SMILES: N1(C(=O)CN(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C21H17N5O3/c1-24-13-23-17-10-14(6-7-16(17)21(24)29)20(28)25-8-9-26(19(27)12-25)18-5-3-2-4-15(18)11-22/h2-7,10,13H,8-9,12H2,1H3
• InChIKey: BPBMWHADKNAYBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[4-(3-methyl-4-oxoquinazoline-7-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 2-{4-[(3-methyl-4-oxo-3,4-dihydro-7-quinazolinyl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259713
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7069929
• LogD (pH = 7.4): 0.70732844
• Log P: 0.7073328
• Molar Refractivity: 107.8983 cm^3
• Polarizability: 38.958958 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.73
• LOG S: -2.98
• Polar Surface Area: 99.3 Å^2
• Rotatable Bonds: 2