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

• ChemBase ID: 734508
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c12nc(nc(c1cnn2C)NCC1(CCN(CC1)C)O)c1cnccc1
• Canonical SMILES: CN1CCC(CC1)(O)CNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H23N7O/c1-24-8-5-18(26,6-9-24)12-20-16-14-11-21-25(2)17(14)23-15(22-16)13-4-3-7-19-10-13/h3-4,7,10-11,26H,5-6,8-9,12H2,1-2H3,(H,20,22,23)
• InChIKey: VYCILONOZHILSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.32218
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.775394
• LogD (pH = 7.4): -1.0169414
• Log P: 0.28658238
• Molar Refractivity: 123.3005 cm^3
• Polarizability: 38.778423 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.64
• LOG S: -1.53
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 4