N-(furan-3-ylmethyl)-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 491218
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: c12c(nc(nc1N(Cc1cocc1)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)Cc1cocc1
• InChI: InChI=1S/C17H16N6O/c1-22(10-12-5-7-24-11-12)16-14-9-19-23(2)17(14)21-15(20-16)13-4-3-6-18-8-13/h3-9,11H,10H2,1-2H3
• InChIKey: RQHFABIFYZCWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-3-ylmethyl)-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(furan-3-ylmethyl)-N,1-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(3-furylmethyl)-N,1-dimethyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -3.16

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6717026
• LogD (pH = 7.4): 2.6905632
• Log P: 2.6908085
• Molar Refractivity: 113.0283 cm^3
• Polarizability: 34.607162 Å^3
• Polar Surface Area: 72.87 Å^2