6-ethyl-N,1-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 782131
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: c12c(nc(nc1N(Cc1c(cncc1)C)C)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N(Cc2ccncc2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N6/c1-5-14-19-15(13-9-18-22(4)16(13)20-14)21(3)10-12-6-7-17-8-11(12)2/h6-9H,5,10H2,1-4H3
• InChIKey: XPUMOHONSVKISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N,1-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-ethyl-N,1-dimethyl-N-[(3-methylpyridin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-ethyl-N,1-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4316814
• LogD (pH = 7.4): 2.8093677
• Log P: 2.8162773
• Molar Refractivity: 99.3963 cm^3
• Polarizability: 32.833138 Å^3
• Polar Surface Area: 59.73 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: 1.23
• LOG S: -1.11
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4