N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-9H-purin-6-amine

• ChemBase ID: 449956
• Molecular Formular: C11H13N7O
• Molecular Mass: 259.26722
• Monoisotopic Mass: 259.11815807
• SMILES: n1c(onc1CNc1c2c([nH]cn2)ncn1)C(C)C
• Canonical SMILES: CC(c1onc(n1)CNc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C11H13N7O/c1-6(2)11-17-7(18-19-11)3-12-9-8-10(14-4-13-8)16-5-15-9/h4-6H,3H2,1-2H3,(H2,12,13,14,15,16)
• InChIKey: KKEGEKYQNPJMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-9H-purin-6-amine
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purin-6-amine
• Synonyms: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.865834
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0744373
• LogD (pH = 7.4): 1.1980436
• Log P: 1.2032766
• Molar Refractivity: 70.4742 cm^3
• Polarizability: 25.393333 Å^3
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.68
• LOG S: -1.67
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 4