N-(thiolan-3-yl)-9H-purin-6-amine

• ChemBase ID: 545568
• Molecular Formular: C9H11N5S
• Molecular Mass: 221.28214
• Monoisotopic Mass: 221.07351638
• SMILES: c12c(ncnc1[nH]cn2)NC1CCSC1
• Canonical SMILES: C1SCC(C1)Nc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C9H11N5S/c1-2-15-3-6(1)14-9-7-8(11-4-10-7)12-5-13-9/h4-6H,1-3H2,(H2,10,11,12,13,14)
• InChIKey: CMTIFDNEPDVQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thiolan-3-yl)-9H-purin-6-amine
• IUPAC Traditional name: N-(thiolan-3-yl)-9H-purin-6-amine
• Synonyms: N-(tetrahydro-3-thienyl)-9H-purin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.868001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27296174
• LogD (pH = 7.4): 0.40207437
• Log P: 0.40748438
• Molar Refractivity: 61.8344 cm^3
• Polarizability: 23.045288 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -1.84
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 2