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

• ChemBase ID: 565100
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c12nc(nc(c1cnn2C)NCC1CN(CCC1)CCO)c1ccncc1
• Canonical SMILES: OCCN1CCCC(C1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H25N7O/c1-25-19-16(12-22-25)18(23-17(24-19)15-4-6-20-7-5-15)21-11-14-3-2-8-26(13-14)9-10-27/h4-7,12,14,27H,2-3,8-11,13H2,1H3,(H,21,23,24)
• InChIKey: OSJPJIXEUUGTOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593077
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2551515
• LogD (pH = 7.4): -0.5626669
• Log P: 0.9550278
• Molar Refractivity: 128.1301 cm^3
• Polarizability: 40.618145 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.38
• LOG S: -1.69
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 6