N-[2-(azepan-1-yl)ethyl]-N,1-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 317676
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: c12c(nc(nc1N(CCN1CCCCCC1)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccncc1)CCN1CCCCCC1
• InChI: InChI=1S/C20H27N7/c1-25(13-14-27-11-5-3-4-6-12-27)19-17-15-22-26(2)20(17)24-18(23-19)16-7-9-21-10-8-16/h7-10,15H,3-6,11-14H2,1-2H3
• InChIKey: VAPIFJYXKQGHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-N,1-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-N,1-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(2-azepan-1-ylethyl)-N,1-dimethyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.4972155
• LogD (pH = 7.4): 0.86826307
• Log P: 3.0014186
• Molar Refractivity: 130.6644 cm^3
• Polarizability: 41.850845 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -3.45
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5