N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-9H-purin-6-amine

• ChemBase ID: 694344
• Molecular Formular: C11H13N7S
• Molecular Mass: 275.33282
• Monoisotopic Mass: 275.09531445
• SMILES: c12c([nH]cn1)ncnc2NCCSc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1SCCNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C11H13N7S/c1-18-4-2-13-11(18)19-5-3-12-9-8-10(15-6-14-8)17-7-16-9/h2,4,6-7H,3,5H2,1H3,(H2,12,14,15,16,17)
• InChIKey: JZQROHPJXUQWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-9H-purin-6-amine
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-9H-purin-6-amine
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-9H-purin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.874694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.41103938
• LogD (pH = 7.4): 0.71865106
• Log P: 0.73039997
• Molar Refractivity: 76.4686 cm^3
• Polarizability: 28.275362 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -2.51
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5