N-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 756234
• Molecular Formular: C15H18N6O2S2
• Molecular Mass: 378.47242
• Monoisotopic Mass: 378.09326585
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(c2c3c([nH]cn3)ncn2)CCC1
• Canonical SMILES: O=S(=O)(c1cccs1)NCC1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H18N6O2S2/c22-25(23,12-4-2-6-24-12)20-7-11-3-1-5-21(8-11)15-13-14(17-9-16-13)18-10-19-15/h2,4,6,9-11,20H,1,3,5,7-8H2,(H,16,17,18,19)
• InChIKey: GILQZSXOBZPAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.760836
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3822945
• LogD (pH = 7.4): 1.4742857
• Log P: 1.4941418
• Molar Refractivity: 95.888 cm^3
• Polarizability: 37.2892 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.04
• LOG S: -3.7
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 4