6-[4-(ethylsulfanyl)phenyl]-9H-purin-2-amine

• ChemBase ID: 545207
• Molecular Formular: C13H13N5S
• Molecular Mass: 271.34082
• Monoisotopic Mass: 271.08916644
• SMILES: c12c(nc(nc1c1ccc(SCC)cc1)N)[nH]cn2
• Canonical SMILES: CCSc1ccc(cc1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C13H13N5S/c1-2-19-9-5-3-8(4-6-9)10-11-12(16-7-15-11)18-13(14)17-10/h3-7H,2H2,1H3,(H3,14,15,16,17,18)
• InChIKey: FPYMBFRNHPZOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(ethylsulfanyl)phenyl]-9H-purin-2-amine
• IUPAC Traditional name: 6-[4-(ethylsulfanyl)phenyl]-9H-purin-2-amine
• Synonyms: 6-[4-(ethylthio)phenyl]-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.086325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4675741
• LogD (pH = 7.4): 2.4668353
• Log P: 2.4676385
• Molar Refractivity: 78.5527 cm^3
• Polarizability: 31.03621 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.09
• LOG S: -3.82
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3