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

• ChemBase ID: 635758
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: c12c(nc(nc1N(CC1CCN(CC1)CCO)C)c1ccncc1)n(nc2)C
• Canonical SMILES: OCCN1CCC(CC1)CN(c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C20H27N7O/c1-25(14-15-5-9-27(10-6-15)11-12-28)19-17-13-22-26(2)20(17)24-18(23-19)16-3-7-21-8-4-16/h3-4,7-8,13,15,28H,5-6,9-12,14H2,1-2H3
• InChIKey: HEFQWULTRGSZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593251
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6925226
• LogD (pH = 7.4): 0.0042546545
• Log P: 1.5555017
• Molar Refractivity: 132.4637 cm^3
• Polarizability: 42.460114 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -1.95
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 6