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

• ChemBase ID: 624277
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c12c(c(nc(n1)c1ccncc1)NCC(O)C)c(nn2C)C
• Canonical SMILES: CC(CNc1nc(nc2c1c(C)nn2C)c1ccncc1)O
• InChI: InChI=1S/C15H18N6O/c1-9(22)8-17-14-12-10(2)20-21(3)15(12)19-13(18-14)11-4-6-16-7-5-11/h4-7,9,22H,8H2,1-3H3,(H,17,18,19)
• InChIKey: XXQWXFNVKAPFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.277365
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0563235
• LogD (pH = 7.4): 1.0584577
• Log P: 1.058485
• Molar Refractivity: 106.9701 cm^3
• Polarizability: 32.373375 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: -0.04
• LOG S: -2.65
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4