N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 672524
• Molecular Formular: C19H17N7
• Molecular Mass: 343.38518
• Monoisotopic Mass: 343.15454358
• SMILES: c12nc(nc(c1cnn2C)NC1c2ncccc2CC1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1CCc2c1nccc2)c1cccnc1
• InChI: InChI=1S/C19H17N7/c1-26-19-14(11-22-26)18(24-17(25-19)13-5-2-8-20-10-13)23-15-7-6-12-4-3-9-21-16(12)15/h2-5,8-11,15H,6-7H2,1H3,(H,23,24,25)
• InChIKey: LFULRHVSFSMHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.775637
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4036012
• LogD (pH = 7.4): 2.417057
• Log P: 2.4172301
• Molar Refractivity: 121.2569 cm^3
• Polarizability: 37.88395 Å^3
• Polar Surface Area: 81.41 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: 0.77
• LOG S: -1.06
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 3