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

• ChemBase ID: 502257
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c12nc(nc(c1cnn2C)NCCCOc1cnccc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCOc1cccnc1)c1ccncc1
• InChI: InChI=1S/C19H19N7O/c1-26-19-16(13-23-26)18(24-17(25-19)14-5-9-20-10-6-14)22-8-3-11-27-15-4-2-7-21-12-15/h2,4-7,9-10,12-13H,3,8,11H2,1H3,(H,22,24,25)
• InChIKey: KFWBLIGWNVQRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.166594
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.504633
• LogD (pH = 7.4): 1.5761335
• Log P: 1.5771394
• Molar Refractivity: 124.9282 cm^3
• Polarizability: 39.366478 Å^3
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.99
• LOG S: -3.52
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 7