3-methoxy-5-{thieno[2,3-d]pyrimidin-4-yl}pyridine

• ChemBase ID: 487296
• Molecular Formular: C12H9N3OS
• Molecular Mass: 243.28436
• Monoisotopic Mass: 243.04663292
• SMILES: c12c(c3cc(cnc3)OC)ncnc1scc2
• Canonical SMILES: COc1cncc(c1)c1ncnc2c1ccs2
• InChI: InChI=1S/C12H9N3OS/c1-16-9-4-8(5-13-6-9)11-10-2-3-17-12(10)15-7-14-11/h2-7H,1H3
• InChIKey: IQWWIOWNCQFWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-{thieno[2,3-d]pyrimidin-4-yl}pyridine
• IUPAC Traditional name: 3-methoxy-5-{thieno[2,3-d]pyrimidin-4-yl}pyridine
• Synonyms: 4-(5-methoxypyridin-3-yl)thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9413106
• LogD (pH = 7.4): 1.9508313
• Log P: 1.9509543
• Molar Refractivity: 65.0855 cm^3
• Polarizability: 26.633713 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -2.68
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 2