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

• ChemBase ID: 345616
• Molecular Formular: C16H16N8S
• Molecular Mass: 352.41684
• Monoisotopic Mass: 352.12186355
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: c1scc(c1)c1nnn(c1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H16N8S/c1-4-23(16-14-15(18-9-17-14)19-10-20-16)5-2-12(1)24-7-13(21-22-24)11-3-6-25-8-11/h3,6-10,12H,1-2,4-5H2,(H,17,18,19,20)
• InChIKey: ONGINODBPFCWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -3.37
• Polar Surface Area: 88.41 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.840472
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9644253
• LogD (pH = 7.4): 2.0715141
• Log P: 2.0763414
• Molar Refractivity: 106.9789 cm^3
• Polarizability: 36.88672 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 3