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

• ChemBase ID: 644322
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c12nc(nc(c1cnn2C)NC(CO)CCCC)c1ccncc1
• Canonical SMILES: CCCCC(Nc1nc(nc2c1cnn2C)c1ccncc1)CO
• InChI: InChI=1S/C17H22N6O/c1-3-4-5-13(11-24)20-16-14-10-19-23(2)17(14)22-15(21-16)12-6-8-18-9-7-12/h6-10,13,24H,3-5,11H2,1-2H3,(H,20,21,22)
• InChIKey: VMYWYSHUBLHRRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.099654
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1893454
• LogD (pH = 7.4): 2.191418
• Log P: 2.1914446
• Molar Refractivity: 116.1046 cm^3
• Polarizability: 36.136436 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -3.17
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 7