4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 656747
• Molecular Formular: C12H12N6S
• Molecular Mass: 272.32888
• Monoisotopic Mass: 272.08441541
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1Cc2c(scc2)CC1
• Canonical SMILES: Nc1nc(N2CCc3c(C2)ccs3)c2c(n1)[nH]nc2
• InChI: InChI=1S/C12H12N6S/c13-12-15-10-8(5-14-17-10)11(16-12)18-3-1-9-7(6-18)2-4-19-9/h2,4-5H,1,3,6H2,(H3,13,14,15,16,17)
• InChIKey: QVDZBXLKJNSZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.586772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0918624
• LogD (pH = 7.4): 1.4094654
• Log P: 1.9698639
• Molar Refractivity: 77.001 cm^3
• Polarizability: 27.449095 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -3.4
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 1