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

• ChemBase ID: 580960
• Molecular Formular: C10H11N7O
• Molecular Mass: 245.24064
• Monoisotopic Mass: 245.10250801
• SMILES: n1c(noc1CC)CNc1c2c([nH]cn2)ncn1
• Canonical SMILES: CCc1onc(n1)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C10H11N7O/c1-2-7-16-6(17-18-7)3-11-9-8-10(13-4-12-8)15-5-14-9/h4-5H,2-3H2,1H3,(H2,11,12,13,14,15)
• InChIKey: OKULYLJPUUMNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purin-6-amine
• IUPAC Traditional name: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purin-6-amine
• Synonyms: N-[(5-ethyl-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): 0.53777575
• LogD (pH = 7.4): 0.6613821
• Log P: 0.6666151
• Molar Refractivity: 65.8997 cm^3
• Polarizability: 23.566439 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: 0.28
• LOG S: -2.53
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 4