1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 643443
• Molecular Formular: C19H27N7
• Molecular Mass: 353.46458
• Monoisotopic Mass: 353.2327939
• SMILES: c12c(nc(nc1N1CCC(CC1)CCn1nccc1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)CCn2cccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H27N7/c1-3-5-17-22-18-16(14-21-24(18)2)19(23-17)25-11-6-15(7-12-25)8-13-26-10-4-9-20-26/h4,9-10,14-15H,3,5-8,11-13H2,1-2H3
• InChIKey: RETRYEYSQZDKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-methyl-6-propyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0896337
• LogD (pH = 7.4): 3.1895041
• Log P: 3.1909397
• Molar Refractivity: 126.4208 cm^3
• Polarizability: 39.019997 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -5.61
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6