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

• ChemBase ID: 791678
• Molecular Formular: C10H11N7O2
• Molecular Mass: 261.24004
• Monoisotopic Mass: 261.09742263
• SMILES: n1c(noc1CNc1c2c([nH]cn2)ncn1)COC
• Canonical SMILES: COCc1noc(n1)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C10H11N7O2/c1-18-3-6-16-7(19-17-6)2-11-9-8-10(13-4-12-8)15-5-14-9/h4-5H,2-3H2,1H3,(H2,11,12,13,14,15)
• InChIKey: DPSZQILEWNQRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.865543
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.3399766
• LogD (pH = 7.4): -0.2171324
• Log P: -0.21192457
• Molar Refractivity: 67.7262 cm^3
• Polarizability: 24.383821 Å^3
• Polar Surface Area: 114.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.74
• LOG S: -1.78
• Polar Surface Area: 114.64 Å^2
• Rotatable Bonds: 5