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

• ChemBase ID: 388236
• Molecular Formular: C21H23N7
• Molecular Mass: 373.45422
• Monoisotopic Mass: 373.20149377
• SMILES: c12nc(nc(c1cnn2C)NC(c1cnccc1)CCCC)c1ccncc1
• Canonical SMILES: CCCCC(c1cccnc1)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C21H23N7/c1-3-4-7-18(16-6-5-10-23-13-16)25-20-17-14-24-28(2)21(17)27-19(26-20)15-8-11-22-12-9-15/h5-6,8-14,18H,3-4,7H2,1-2H3,(H,25,26,27)
• InChIKey: NIQWRCFCHAYOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687342
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3039763
• LogD (pH = 7.4): 3.374473
• Log P: 3.3754635
• Molar Refractivity: 132.268 cm^3
• Polarizability: 42.38028 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -3.23
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 7