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

• ChemBase ID: 387218
• Molecular Formular: C16H22N8O2
• Molecular Mass: 358.39828
• Monoisotopic Mass: 358.18657198
• SMILES: c12c(N3CCC(NCc4nc(no4)CCOC)CC3)ncnc1[nH]cn2
• Canonical SMILES: COCCc1noc(n1)CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H22N8O2/c1-25-7-4-12-22-13(26-23-12)8-17-11-2-5-24(6-3-11)16-14-15(19-9-18-14)20-10-21-16/h9-11,17H,2-8H2,1H3,(H,18,19,20,21)
• InChIKey: LPVLMGFZJYUUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.076739
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.5649992
• LogD (pH = 7.4): -0.12413272
• Log P: 0.25085464
• Molar Refractivity: 96.8168 cm^3
• Polarizability: 36.09012 Å^3
• Polar Surface Area: 117.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.41
• LOG S: -1.15
• Polar Surface Area: 117.88 Å^2
• Rotatable Bonds: 7