4-(4-methylpiperazin-1-yl)-6-{1H-pyrazolo[3,4-b]pyridin-1-yl}quinazoline

• ChemBase ID: 732733
• Molecular Formular: C19H19N7
• Molecular Mass: 345.40106
• Monoisotopic Mass: 345.17019364
• SMILES: n1(ncc2c1nccc2)c1cc2c(N3CCN(CC3)C)ncnc2cc1
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1cc(cc2)n1ncc2c1nccc2
• InChI: InChI=1S/C19H19N7/c1-24-7-9-25(10-8-24)19-16-11-15(4-5-17(16)21-13-22-19)26-18-14(12-23-26)3-2-6-20-18/h2-6,11-13H,7-10H2,1H3
• InChIKey: IEHVHUIOZNJKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)-6-{1H-pyrazolo[3,4-b]pyridin-1-yl}quinazoline
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)-6-{pyrazolo[3,4-b]pyridin-1-yl}quinazoline
• Synonyms: 4-(4-methylpiperazin-1-yl)-6-(1H-pyrazolo[3,4-b]pyridin-1-yl)quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.09526062
• LogD (pH = 7.4): 1.8253474
• Log P: 2.2291696
• Molar Refractivity: 102.0778 cm^3
• Polarizability: 40.2519 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.91
• LOG S: -3.45
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2