2-(2-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}-1H-pyrrol-1-yl)pyrimidine

• ChemBase ID: 553809
• Molecular Formular: C20H14N6
• Molecular Mass: 338.36536
• Monoisotopic Mass: 338.12799448
• SMILES: c1(c2n(c3ncccn3)ccc2)nc2c(cc1c1ccccc1)cn[nH]2
• Canonical SMILES: c1ccc(cc1)c1cc2cn[nH]c2nc1c1cccn1c1ncccn1
• InChI: InChI=1S/C20H14N6/c1-2-6-14(7-3-1)16-12-15-13-23-25-19(15)24-18(16)17-8-4-11-26(17)20-21-9-5-10-22-20/h1-13H,(H,23,24,25)
• InChIKey: FOHWRSXYERTDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}-1H-pyrrol-1-yl)pyrimidine
• IUPAC Traditional name: 2-(2-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}pyrrol-1-yl)pyrimidine
• Synonyms: 5-phenyl-6-[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.853449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7631361
• LogD (pH = 7.4): 3.7630439
• Log P: 3.7631938
• Molar Refractivity: 110.0094 cm^3
• Polarizability: 40.613926 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -5.05
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3