4-(3,4-diethoxyphenyl)-2-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole

• ChemBase ID: 607029
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(c2n(nc1)cccn2)c1nc(c[nH]1)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c[nH]c(n1)c1cnn2c1nccc2
• InChI: InChI=1S/C19H19N5O2/c1-3-25-16-7-6-13(10-17(16)26-4-2)15-12-21-18(23-15)14-11-22-24-9-5-8-20-19(14)24/h5-12H,3-4H2,1-2H3,(H,21,23)
• InChIKey: QJDGUYYNHTVYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-diethoxyphenyl)-2-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole
• IUPAC Traditional name: 4-(3,4-diethoxyphenyl)-2-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole
• Synonyms: 3-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.095233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.941713
• LogD (pH = 7.4): 2.98996
• Log P: 2.9906218
• Molar Refractivity: 119.0178 cm^3
• Polarizability: 39.154045 Å^3
• Polar Surface Area: 77.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -3.85
• Polar Surface Area: 77.33 Å^2
• Rotatable Bonds: 6