6-cyclopentyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 617526
• Molecular Formular: C18H25N7
• Molecular Mass: 339.438
• Monoisotopic Mass: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NC(c1c([nH]nc1C)C)C)C1CCCC1
• Canonical SMILES: CC(c1c(C)n[nH]c1C)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H25N7/c1-10(15-11(2)23-24-12(15)3)20-17-14-9-19-25(4)18(14)22-16(21-17)13-7-5-6-8-13/h9-10,13H,5-8H2,1-4H3,(H,23,24)(H,20,21,22)
• InChIKey: JGQFXRCVICYLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopentyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-cyclopentyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0094595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8832119
• LogD (pH = 7.4): 2.8860033
• Log P: 2.886039
• Molar Refractivity: 112.0989 cm^3
• Polarizability: 37.096794 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -3.98
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 4