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

• ChemBase ID: 665455
• Molecular Formular: C20H32N6
• Molecular Mass: 356.50828
• Monoisotopic Mass: 356.26884505
• SMILES: c12c(nc(nc1N1CCC(CC1)CCN1CCCC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)CCN2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H32N6/c1-3-6-18-22-19-17(15-21-24(19)2)20(23-18)26-13-8-16(9-14-26)7-12-25-10-4-5-11-25/h15-16H,3-14H2,1-2H3
• InChIKey: ROQJWXSTBDRWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.27398866
• LogD (pH = 7.4): 0.71433616
• Log P: 3.4294262
• Molar Refractivity: 118.9885 cm^3
• Polarizability: 40.8652 Å^3
• Polar Surface Area: 50.08 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: 2.05
• LOG S: -2.54
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6