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

• ChemBase ID: 710420
• Molecular Formular: C18H25N7
• Molecular Mass: 339.438
• Monoisotopic Mass: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NCCC(n1cncc1)C)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCC(n1cncc1)C)C1CCCC1
• InChI: InChI=1S/C18H25N7/c1-13(25-10-9-19-12-25)7-8-20-17-15-11-21-24(2)18(15)23-16(22-17)14-5-3-4-6-14/h9-14H,3-8H2,1-2H3,(H,20,22,23)
• InChIKey: PWFYEQOBLHYSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.413235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7672218
• LogD (pH = 7.4): 2.3412583
• Log P: 2.4133856
• Molar Refractivity: 110.8636 cm^3
• Polarizability: 37.18477 Å^3
• Polar Surface Area: 73.45 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: 2.05
• LOG S: -3.43
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6