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

• ChemBase ID: 433331
• Molecular Formular: C17H18N8S
• Molecular Mass: 366.44342
• Monoisotopic Mass: 366.13751362
• SMILES: c12c(N3CCC(Cn4nnc(c4)c4cscc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1scc(c1)c1nnn(c1)CC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H18N8S/c1-4-24(17-15-16(19-10-18-15)20-11-21-17)5-2-12(1)7-25-8-14(22-23-25)13-3-6-26-9-13/h3,6,8-12H,1-2,4-5,7H2,(H,18,19,20,21)
• InChIKey: YNTUOZKMVHMPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -4.0
• Polar Surface Area: 88.41 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.840517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4248602
• LogD (pH = 7.4): 2.5321095
• Log P: 2.5369422
• Molar Refractivity: 111.7969 cm^3
• Polarizability: 38.72564 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4