5-(4,6-dimethoxypyrimidin-2-yl)quinoline

• ChemBase ID: 398702
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c1(nc(cc(n1)OC)OC)c1c2c(nccc2)ccc1
• Canonical SMILES: COc1cc(OC)nc(n1)c1cccc2c1cccn2
• InChI: InChI=1S/C15H13N3O2/c1-19-13-9-14(20-2)18-15(17-13)11-5-3-7-12-10(11)6-4-8-16-12/h3-9H,1-2H3
• InChIKey: PISFVHBNASAIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,6-dimethoxypyrimidin-2-yl)quinoline
• IUPAC Traditional name: 5-(4,6-dimethoxypyrimidin-2-yl)quinoline
• Synonyms: 5-(4,6-dimethoxy-2-pyrimidinyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.395839
• LogD (pH = 7.4): 3.4126415
• Log P: 3.4128602
• Molar Refractivity: 85.6081 cm^3
• Polarizability: 30.491718 Å^3
• Polar Surface Area: 57.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -3.85
• Polar Surface Area: 57.13 Å^2
• Rotatable Bonds: 3