3-({[2-(hydroxymethyl)quinazolin-4-yl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 342388
• Molecular Formular: C13H12N6O3
• Molecular Mass: 300.27278
• Monoisotopic Mass: 300.09708827
• SMILES: c1(nc(no1)CNc1nc(nc2c1cccc2)CO)C(=O)N
• Canonical SMILES: OCc1nc(NCc2noc(n2)C(=O)N)c2c(n1)cccc2
• InChI: InChI=1S/C13H12N6O3/c14-11(21)13-18-9(19-22-13)5-15-12-7-3-1-2-4-8(7)16-10(6-20)17-12/h1-4,20H,5-6H2,(H2,14,21)(H,15,16,17)
• InChIKey: SABKEAUEJWWWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(hydroxymethyl)quinazolin-4-yl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-({[2-(hydroxymethyl)quinazolin-4-yl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-({[2-(hydroxymethyl)quinazolin-4-yl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.141347
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.48296916
• LogD (pH = 7.4): 0.5164168
• Log P: 0.5169125
• Molar Refractivity: 78.9294 cm^3
• Polarizability: 29.109179 Å^3
• Polar Surface Area: 140.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.61
• LOG S: -1.95
• Polar Surface Area: 140.05 Å^2
• Rotatable Bonds: 5