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

• ChemBase ID: 774179
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: c12c(nc(nc1N(Cc1cocc1)C)c1ncccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccccn1)Cc1cocc1
• InChI: InChI=1S/C17H16N6O/c1-22(10-12-6-8-24-11-12)16-13-9-19-23(2)17(13)21-15(20-16)14-5-3-4-7-18-14/h3-9,11H,10H2,1-2H3
• InChIKey: RYMNZUIGJHXRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-3-ylmethyl)-N,1-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(furan-3-ylmethyl)-N,1-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(3-furylmethyl)-N,1-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.076788
• LogD (pH = 7.4): 3.0779073
• Log P: 3.0779216
• Molar Refractivity: 112.6563 cm^3
• Polarizability: 34.614643 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.89
• LOG S: -3.15
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 4