5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}quinoline

• ChemBase ID: 653546
• Molecular Formular: C17H13N3S
• Molecular Mass: 291.37022
• Monoisotopic Mass: 291.08301843
• SMILES: c12c(sc(c2C)C)ncnc1c1c2c(nccc2)ccc1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)c1cccc2c1cccn2
• InChI: InChI=1S/C17H13N3S/c1-10-11(2)21-17-15(10)16(19-9-20-17)13-5-3-7-14-12(13)6-4-8-18-14/h3-9H,1-2H3
• InChIKey: OMQRZCLQRYJWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}quinoline
• IUPAC Traditional name: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}quinoline
• Synonyms: 5-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.622169
• LogD (pH = 7.4): 4.6429625
• Log P: 4.6432347
• Molar Refractivity: 84.798 cm^3
• Polarizability: 35.246983 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: 3.82
• LOG S: -5.7
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1