3-{thieno[2,3-d]pyrimidin-4-yl}quinoline

• ChemBase ID: 438980
• Molecular Formular: C15H9N3S
• Molecular Mass: 263.31706
• Monoisotopic Mass: 263.0517183
• SMILES: c12c(c3cc4c(nc3)cccc4)ncnc1scc2
• Canonical SMILES: c1ccc2c(c1)ncc(c2)c1ncnc2c1ccs2
• InChI: InChI=1S/C15H9N3S/c1-2-4-13-10(3-1)7-11(8-16-13)14-12-5-6-19-15(12)18-9-17-14/h1-9H
• InChIKey: IDJPNBULIPWZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{thieno[2,3-d]pyrimidin-4-yl}quinoline
• IUPAC Traditional name: 3-{thieno[2,3-d]pyrimidin-4-yl}quinoline
• Synonyms: 3-thieno[2,3-d]pyrimidin-4-ylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4788547
• LogD (pH = 7.4): 3.4838881
• Log P: 3.4839528
• Molar Refractivity: 74.7005 cm^3
• Polarizability: 31.730844 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.76
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1