7-methyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}thieno[3,2-d]pyrimidine

• ChemBase ID: 514466
• Molecular Formular: C12H8N6S
• Molecular Mass: 268.29712
• Monoisotopic Mass: 268.05311529
• SMILES: c12scc(c1ncnc2c1cc2c(nn[nH]2)nc1)C
• Canonical SMILES: Cc1csc2c1ncnc2c1cnc2c(c1)[nH]nn2
• InChI: InChI=1S/C12H8N6S/c1-6-4-19-11-9(6)14-5-15-10(11)7-2-8-12(13-3-7)17-18-16-8/h2-5H,1H3,(H,13,16,17,18)
• InChIKey: XCJJUNQNKZYULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}thieno[3,2-d]pyrimidine
• IUPAC Traditional name: 7-methyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}thieno[3,2-d]pyrimidine
• Synonyms: 6-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.124545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2835326
• LogD (pH = 7.4): 1.8528101
• Log P: 2.293476
• Molar Refractivity: 72.9118 cm^3
• Polarizability: 29.330149 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.71
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 1