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

• ChemBase ID: 482350
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: c12nc(nc(c1cnn2C)NCC(CN1CCCCC1)O)C1CCCC1
• Canonical SMILES: OC(CN1CCCCC1)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H30N6O/c1-24-19-16(12-21-24)18(22-17(23-19)14-7-3-4-8-14)20-11-15(26)13-25-9-5-2-6-10-25/h12,14-15,26H,2-11,13H2,1H3,(H,20,22,23)
• InChIKey: UYFHZIBBMLYBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508654
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9588172
• LogD (pH = 7.4): 0.7312098
• Log P: 2.2502563
• Molar Refractivity: 115.7625 cm^3
• Polarizability: 39.64073 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.96
• LOG S: -3.33
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6