6-cyclopentyl-1-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 541763
• Molecular Formular: C18H25N7
• Molecular Mass: 339.438
• Monoisotopic Mass: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NC(Cc1[nH]nc(c1)C)C)C1CCCC1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)C1CCCC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H25N7/c1-11(8-14-9-12(2)23-24-14)20-17-15-10-19-25(3)18(15)22-16(21-17)13-6-4-5-7-13/h9-11,13H,4-8H2,1-3H3,(H,23,24)(H,20,21,22)
• InChIKey: JQGVBGNUYWZBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-1-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopentyl-1-methyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-cyclopentyl-1-methyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186899
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6748834
• LogD (pH = 7.4): 2.6781552
• Log P: 2.678197
• Molar Refractivity: 111.6921 cm^3
• Polarizability: 37.100037 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -5.03
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5