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

• ChemBase ID: 597000
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c12c(c(nc(n2)C)NCC(Oc2cnccc2)C)c(nn1C)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H20N6O/c1-10(23-13-6-5-7-17-9-13)8-18-15-14-11(2)21-22(4)16(14)20-12(3)19-15/h5-7,9-10H,8H2,1-4H3,(H,18,19,20)
• InChIKey: ZOBQYDJUNGQQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.675596
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.437083
• LogD (pH = 7.4): 1.5047821
• Log P: 1.5057338
• Molar Refractivity: 100.4433 cm^3
• Polarizability: 33.51623 Å^3
• Polar Surface Area: 77.75 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: 1.78
• LOG S: -3.0
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 5