1-{1-[1-(2-amino-9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase ID: 473511
• Molecular Formular: C14H19N9O
• Molecular Mass: 329.36036
• Monoisotopic Mass: 329.17125627
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(n2nnc(c2)C(O)C)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)n2nnc(c2)C(O)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C14H19N9O/c1-8(24)10-6-23(21-20-10)9-2-4-22(5-3-9)13-11-12(17-7-16-11)18-14(15)19-13/h6-9,24H,2-5H2,1H3,(H3,15,16,17,18,19)
• InChIKey: FPBIDALQDROVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(2-amino-9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC Traditional name: 1-{1-[1-(2-amino-9H-purin-6-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• Synonyms: 1-{1-[1-(2-amino-9H-purin-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.70581
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.0047607403
• LogD (pH = 7.4): -0.006365218
• Log P: -0.00442979
• Molar Refractivity: 100.5429 cm^3
• Polarizability: 32.767265 Å^3
• Polar Surface Area: 134.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.58
• LOG S: -2.42
• Polar Surface Area: 134.66 Å^2
• Rotatable Bonds: 6