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

• ChemBase ID: 670177
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c12c(nc(nc1N(Cc1cnccc1)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N6/c1-23(12-13-6-5-9-19-10-13)17-15-11-20-24(2)18(15)22-16(21-17)14-7-3-4-8-14/h5-6,9-11,14H,3-4,7-8,12H2,1-2H3
• InChIKey: GQHDKEFOIUPPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0878012
• LogD (pH = 7.4): 3.221312
• Log P: 3.223176
• Molar Refractivity: 106.3294 cm^3
• Polarizability: 35.864777 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: 1.73
• LOG S: -3.21
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4