1-(9H-purin-6-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine

• ChemBase ID: 557222
• Molecular Formular: C14H19N9S
• Molecular Mass: 345.42596
• Monoisotopic Mass: 345.14841265
• SMILES: c12c(N3CCC(CC3)NCCSc3[nH]nnc3)ncnc1[nH]cn2
• Canonical SMILES: C(NC1CCN(CC1)c1ncnc2c1nc[nH]2)CSc1cnn[nH]1
• InChI: InChI=1S/C14H19N9S/c1-4-23(14-12-13(17-8-16-12)18-9-19-14)5-2-10(1)15-3-6-24-11-7-20-22-21-11/h7-10,15H,1-6H2,(H,20,21,22)(H,16,17,18,19)
• InChIKey: UDCLWSPUMKDILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-purin-6-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(9H-purin-6-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine
• Synonyms: 1-(9H-purin-6-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.370456
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.9327838
• LogD (pH = 7.4): -1.6682694
• Log P: -1.4829078
• Molar Refractivity: 94.8327 cm^3
• Polarizability: 35.637215 Å^3
• Polar Surface Area: 111.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.2
• LOG S: -1.74
• Polar Surface Area: 111.3 Å^2
• Rotatable Bonds: 6