1-methyl-N-[1-(pyridin-3-yl)propan-2-yl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 855780
• Molecular Formular: C19H19N7
• Molecular Mass: 345.40106
• Monoisotopic Mass: 345.17019364
• SMILES: c12nc(nc(c1cnn2C)NC(Cc1cnccc1)C)c1ccncc1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)c1ccncc1)Cc1cccnc1
• InChI: InChI=1S/C19H19N7/c1-13(10-14-4-3-7-21-11-14)23-18-16-12-22-26(2)19(16)25-17(24-18)15-5-8-20-9-6-15/h3-9,11-13H,10H2,1-2H3,(H,23,24,25)
• InChIKey: KIGBNCTWONESBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[1-(pyridin-3-yl)propan-2-yl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-N-[1-(pyridin-3-yl)propan-2-yl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-N-[1-methyl-2-(3-pyridinyl)ethyl]-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.344719
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0585191
• LogD (pH = 7.4): 2.3112907
• Log P: 2.3160756
• Molar Refractivity: 123.297 cm^3
• Polarizability: 38.61712 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -1.17
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5