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

• ChemBase ID: 318002
• Molecular Formular: C19H32N6O
• Molecular Mass: 360.49698
• Monoisotopic Mass: 360.26375967
• SMILES: c12nc(nc(c1cnn2C)NCC(CN1CCCCCC1)O)C(C)(C)C
• Canonical SMILES: OC(CN1CCCCCC1)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C19H32N6O/c1-19(2,3)18-22-16(15-12-21-24(4)17(15)23-18)20-11-14(26)13-25-9-7-5-6-8-10-25/h12,14,26H,5-11,13H2,1-4H3,(H,20,22,23)
• InChIKey: ICJBDJLUNHKWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508696
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5519687
• LogD (pH = 7.4): 0.91869247
• Log P: 2.8903656
• Molar Refractivity: 117.4647 cm^3
• Polarizability: 40.368034 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: 3.25
• LOG S: -3.6
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6