6-(3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-9H-purine

• ChemBase ID: 352166
• Molecular Formular: C15H20N8O
• Molecular Mass: 328.3723
• Monoisotopic Mass: 328.1760073
• SMILES: c12c(N3CC(Cn4nnc(c4)COC)CCC3)ncnc1[nH]cn2
• Canonical SMILES: COCc1nnn(c1)CC1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H20N8O/c1-24-8-12-7-23(21-20-12)6-11-3-2-4-22(5-11)15-13-14(17-9-16-13)18-10-19-15/h7,9-11H,2-6,8H2,1H3,(H,16,17,18,19)
• InChIKey: FDSFXCYGWRWNDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-9H-purine
• IUPAC Traditional name: 6-(3-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-9H-purine
• Synonyms: 6-(3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840346
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.61058676
• LogD (pH = 7.4): 0.7174111
• Log P: 0.7222299
• Molar Refractivity: 100.873 cm^3
• Polarizability: 33.517597 Å^3
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.47
• LOG S: -2.0
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 5