{1-[3-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]piperidin-3-yl}methanol

• ChemBase ID: 593879
• Molecular Formular: C19H32N6O
• Molecular Mass: 360.49698
• Monoisotopic Mass: 360.26375967
• SMILES: c12nc(nc(c1cnn2C)NCCCN1CC(CO)CCC1)C(C)(C)C
• Canonical SMILES: OCC1CCCN(C1)CCCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C19H32N6O/c1-19(2,3)18-22-16(15-11-21-24(4)17(15)23-18)20-8-6-10-25-9-5-7-14(12-25)13-26/h11,14,26H,5-10,12-13H2,1-4H3,(H,20,22,23)
• InChIKey: UUVUVACJSVLASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[3-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]piperidin-3-yl}methanol
• Synonyms: (1-{3-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431421
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1791887
• LogD (pH = 7.4): 0.38429385
• Log P: 2.1940565
• Molar Refractivity: 118.0681 cm^3
• Polarizability: 40.368057 Å^3
• Polar Surface Area: 79.1 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: 1.76
• LOG S: -2.32
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 7