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

• ChemBase ID: 403916
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(c(nc1)C)C)C1CCCC1
• Canonical SMILES: Cc1ncc(cc1C)CNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H24N6/c1-12-8-14(9-20-13(12)2)10-21-18-16-11-22-25(3)19(16)24-17(23-18)15-6-4-5-7-15/h8-9,11,15H,4-7,10H2,1-3H3,(H,21,23,24)
• InChIKey: DPRNZMONDGRVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.626759
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7247818
• LogD (pH = 7.4): 3.2629185
• Log P: 3.2779193
• Molar Refractivity: 111.7273 cm^3
• Polarizability: 37.553368 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -2.71
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4