1-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol

• ChemBase ID: 738523
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c12nc(nc(c1cnn2C)NCC(O)C)c1cnccc1
• Canonical SMILES: CC(CNc1nc(nc2c1cnn2C)c1cccnc1)O
• InChI: InChI=1S/C14H16N6O/c1-9(21)6-16-13-11-8-17-20(2)14(11)19-12(18-13)10-4-3-5-15-7-10/h3-5,7-9,21H,6H2,1-2H3,(H,16,18,19)
• InChIKey: XTRQCRABJWUBAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol
• IUPAC Traditional name: 1-{[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol
• Synonyms: 1-{[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.27773
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.84955424
• LogD (pH = 7.4): 0.8576527
• Log P: 0.85775715
• Molar Refractivity: 102.3786 cm^3
• Polarizability: 30.614428 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.31
• LOG S: -2.32
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4