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

• ChemBase ID: 513348
• Molecular Formular: C16H26N6
• Molecular Mass: 302.41784
• Monoisotopic Mass: 302.22189486
• SMILES: c12c(nc(nc1N(CCN1CCCCCC1)C)C)n(nc2)C
• Canonical SMILES: Cc1nc(N(CCN2CCCCCC2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H26N6/c1-13-18-15(14-12-17-21(3)16(14)19-13)20(2)10-11-22-8-6-4-5-7-9-22/h12H,4-11H2,1-3H3
• InChIKey: NFDSNCLLHVAMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0510035
• LogD (pH = 7.4): 0.45453912
• Log P: 2.391846
• Molar Refractivity: 102.0346 cm^3
• Polarizability: 34.22458 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -1.69
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4