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

• ChemBase ID: 829334
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c12nc(nc(c1cnn2C)NC(c1ccc(cc1)C)CCO)C1CCCC1
• Canonical SMILES: OCCC(c1ccc(cc1)C)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C21H27N5O/c1-14-7-9-15(10-8-14)18(11-12-27)23-20-17-13-22-26(2)21(17)25-19(24-20)16-5-3-4-6-16/h7-10,13,16,18,27H,3-6,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: IQGIDAOSQHDKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(4-methylphenyl)propan-1-ol
• IUPAC Traditional name: 3-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(4-methylphenyl)propan-1-ol
• Synonyms: 3-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-(4-methylphenyl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.861689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7526722
• LogD (pH = 7.4): 3.752778
• Log P: 3.7527795
• Molar Refractivity: 120.1206 cm^3
• Polarizability: 40.99032 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -5.36
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6