1-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 600314
• Molecular Formular: C21H18N8
• Molecular Mass: 382.42122
• Monoisotopic Mass: 382.16544262
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(n[nH]1)c1ccccc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1[nH]nc(c1)c1ccccc1)c1ccncc1
• InChI: InChI=1S/C21H18N8/c1-29-21-17(13-24-29)20(25-19(26-21)15-7-9-22-10-8-15)23-12-16-11-18(28-27-16)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,27,28)(H,23,25,26)
• InChIKey: WRSCPYROSUYDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.119964
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.089655
• LogD (pH = 7.4): 3.0918553
• Log P: 3.0918834
• Molar Refractivity: 134.6092 cm^3
• Polarizability: 43.687607 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -3.85
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5