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

• ChemBase ID: 858032
• Molecular Formular: C15H21N9O
• Molecular Mass: 343.38694
• Monoisotopic Mass: 343.18690634
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(Cn2nnc(c2)C(O)C)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)Cn2nnc(c2)C(O)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H21N9O/c1-9(25)11-7-24(22-21-11)6-10-2-4-23(5-3-10)14-12-13(18-8-17-12)19-15(16)20-14/h7-10,25H,2-6H2,1H3,(H3,16,17,18,19,20)
• InChIKey: JCIXJXLXLDVHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7058525
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.45583966
• LogD (pH = 7.4): 0.4542357
• Log P: 0.45617095
• Molar Refractivity: 105.3609 cm^3
• Polarizability: 34.59787 Å^3
• Polar Surface Area: 134.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.04
• LOG S: -3.05
• Polar Surface Area: 134.66 Å^2
• Rotatable Bonds: 7