6-(1-benzothiophen-3-yl)-9H-purine

• ChemBase ID: 409649
• Molecular Formular: C13H8N4S
• Molecular Mass: 252.29442
• Monoisotopic Mass: 252.04696728
• SMILES: c1(c2c3c([nH]cn3)ncn2)csc2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c(cs2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H8N4S/c1-2-4-10-8(3-1)9(5-18-10)11-12-13(16-6-14-11)17-7-15-12/h1-7H,(H,14,15,16,17)
• InChIKey: HOQHHNCEHDYCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzothiophen-3-yl)-9H-purine
• IUPAC Traditional name: 6-(1-benzothiophen-3-yl)-9H-purine
• Synonyms: 6-(1-benzothien-3-yl)-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.200642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.606459
• LogD (pH = 7.4): 2.611824
• Log P: 2.6125562
• Molar Refractivity: 69.6897 cm^3
• Polarizability: 29.390125 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.67
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1