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

• ChemBase ID: 669869
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c12nc(nc(c1cnn2C)NCC(Oc1cnccc1)C)c1ccncc1
• Canonical SMILES: CC(Oc1cccnc1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H19N7O/c1-13(27-15-4-3-7-21-11-15)10-22-18-16-12-23-26(2)19(16)25-17(24-18)14-5-8-20-9-6-14/h3-9,11-13H,10H2,1-2H3,(H,22,24,25)
• InChIKey: NTERRONYAGCUTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.521982
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8441275
• LogD (pH = 7.4): 1.9136039
• Log P: 1.9145784
• Molar Refractivity: 124.4816 cm^3
• Polarizability: 39.36626 Å^3
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.94
• LOG S: -2.64
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 6