1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile

• ChemBase ID: 516759
• Molecular Formular: C17H17N7
• Molecular Mass: 319.36378
• Monoisotopic Mass: 319.15454358
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C17H17N7/c1-23-16-14(10-20-23)17(24-7-3-4-12(8-18)11-24)22-15(21-16)13-5-2-6-19-9-13/h2,5-6,9-10,12H,3-4,7,11H2,1H3
• InChIKey: JFVFKKWZHCWXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile
• IUPAC Traditional name: 1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carbonitrile
• Synonyms: 1-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9651018
• LogD (pH = 7.4): 1.9730881
• Log P: 1.9731911
• Molar Refractivity: 113.1095 cm^3
• Polarizability: 34.630318 Å^3
• Polar Surface Area: 83.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.13
• LOG S: -3.21
• Polar Surface Area: 83.52 Å^2
• Rotatable Bonds: 2