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

• ChemBase ID: 496838
• Molecular Formular: C16H21N7
• Molecular Mass: 311.38484
• Monoisotopic Mass: 311.18584371
• SMILES: c12c(nc(nc1N(CCN(C)C)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CN(CCN(c1nc(nc2c1cnn2C)c1ccncc1)C)C
• InChI: InChI=1S/C16H21N7/c1-21(2)9-10-22(3)15-13-11-18-23(4)16(13)20-14(19-15)12-5-7-17-8-6-12/h5-8,11H,9-10H2,1-4H3
• InChIKey: RFZSKSWLSJXEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N,1-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N,1-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N,N,N'-trimethyl-N'-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2731153
• LogD (pH = 7.4): 0.4784383
• Log P: 1.7858666
• Molar Refractivity: 113.9214 cm^3
• Polarizability: 35.20764 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: 0.0
• LOG S: -1.77
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5