6-cyclopentyl-1-methyl-N-[3-methyl-1-(pyridin-3-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 864537
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: c12nc(nc(c1cnn2C)NC(c1cnccc1)CC(C)C)C1CCCC1
• Canonical SMILES: CC(CC(c1cccnc1)Nc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C21H28N6/c1-14(2)11-18(16-9-6-10-22-12-16)24-20-17-13-23-27(3)21(17)26-19(25-20)15-7-4-5-8-15/h6,9-10,12-15,18H,4-5,7-8,11H2,1-3H3,(H,24,25,26)
• InChIKey: IWKIHKCVCIGGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.846806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1397696
• LogD (pH = 7.4): 4.208293
• Log P: 4.209258
• Molar Refractivity: 120.187 cm^3
• Polarizability: 41.39366 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.6
• LOG S: -3.63
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6