3-(furan-2-yl)-5-{thieno[2,3-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 836447
• Molecular Formular: C16H13N5OS
• Molecular Mass: 323.37232
• Monoisotopic Mass: 323.08408106
• SMILES: c12c(n[nH]c2CCN(c2c3c(ncn2)scc3)C1)c1occc1
• Canonical SMILES: c1coc(c1)c1n[nH]c2c1CN(CC2)c1ncnc2c1ccs2
• InChI: InChI=1S/C16H13N5OS/c1-2-13(22-6-1)14-11-8-21(5-3-12(11)19-20-14)15-10-4-7-23-16(10)18-9-17-15/h1-2,4,6-7,9H,3,5,8H2,(H,19,20)
• InChIKey: SPQJBXIYIZPIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.815191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8383167
• LogD (pH = 7.4): 2.848755
• Log P: 2.8488913
• Molar Refractivity: 89.5097 cm^3
• Polarizability: 34.13425 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -4.5
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 2