1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine

• ChemBase ID: 834997
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: c12c(nc(nc1N1CCC(N3CCCCC3)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)N2CCCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H30N6/c1-3-7-17-21-18-16(14-20-23(18)2)19(22-17)25-12-8-15(9-13-25)24-10-5-4-6-11-24/h14-15H,3-13H2,1-2H3
• InChIKey: YQFCJJRFRBSOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine
• IUPAC Traditional name: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine
• Synonyms: 1'-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5423723
• LogD (pH = 7.4): 0.7213904
• Log P: 3.0741117
• Molar Refractivity: 114.0935 cm^3
• Polarizability: 39.02203 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -2.34
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4