1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine

• ChemBase ID: 459712
• Molecular Formular: C17H23N9
• Molecular Mass: 353.42482
• Monoisotopic Mass: 353.20764178
• SMILES: c12c(nc(nc1N1CCC(c3nnn[nH]3)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCC(CC1)c1nnn[nH]1)C1CCCC1
• InChI: InChI=1S/C17H23N9/c1-25-16-13(10-18-25)17(20-14(19-16)11-4-2-3-5-11)26-8-6-12(7-9-26)15-21-23-24-22-15/h10-12H,2-9H2,1H3,(H,21,22,23,24)
• InChIKey: YULLWTQGYKJPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC Traditional name: 1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• Synonyms: 6-cyclopentyl-1-methyl-4-[4-(1H-tetrazol-5-yl)-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.144323
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7827796
• LogD (pH = 7.4): 0.96310157
• Log P: 1.9734155
• Molar Refractivity: 112.3712 cm^3
• Polarizability: 36.581135 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.13
• LOG S: -3.2
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 3