6-oxo-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 490916
• Molecular Formular: C23H24N6O2
• Molecular Mass: 416.47566
• Monoisotopic Mass: 416.19607404
• SMILES: N1=C(C(=O)NCc2nc(c3c(n2)cccc3)NCCCc2ccccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C23H24N6O2/c30-21-13-12-19(28-29-21)23(31)25-15-20-26-18-11-5-4-10-17(18)22(27-20)24-14-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11H,6,9,12-15H2,(H,25,31)(H,29,30)(H,24,26,27)
• InChIKey: XXFGROPARAEOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: 6-oxo-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: 6-oxo-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.58205
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.4533312
• LogD (pH = 7.4): 3.4645581
• Log P: 3.4647295
• Molar Refractivity: 119.2229 cm^3
• Polarizability: 45.68947 Å^3
• Polar Surface Area: 108.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.53
• LOG S: -6.77
• Polar Surface Area: 108.37 Å^2
• Rotatable Bonds: 8