3-(2,3-dimethoxy-5-methylphenyl)pyrazolo[1,5-a]pyrimidine

• ChemBase ID: 597895
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c1(c2n(nc1)cccn2)c1c(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1c1cnn2c1nccc2)C
• InChI: InChI=1S/C15H15N3O2/c1-10-7-11(14(20-3)13(8-10)19-2)12-9-17-18-6-4-5-16-15(12)18/h4-9H,1-3H3
• InChIKey: DQQOQVGMMDFNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dimethoxy-5-methylphenyl)pyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 3-(2,3-dimethoxy-5-methylphenyl)pyrazolo[1,5-a]pyrimidine
• Synonyms: 3-(2,3-dimethoxy-5-methylphenyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.498264
• LogD (pH = 7.4): 2.4982767
• Log P: 2.498277
• Molar Refractivity: 86.8774 cm^3
• Polarizability: 30.146072 Å^3
• Polar Surface Area: 48.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.1
• Polar Surface Area: 48.65 Å^2
• Rotatable Bonds: 3