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

• ChemBase ID: 601461
• Molecular Formular: C15H21N9
• Molecular Mass: 327.38754
• Monoisotopic Mass: 327.19199172
• SMILES: c12c(nc(nc1N1CCC(c3nnn[nH]3)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)c2nnn[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H21N9/c1-3-4-12-17-14-11(9-16-23(14)2)15(18-12)24-7-5-10(6-8-24)13-19-21-22-20-13/h9-10H,3-8H2,1-2H3,(H,19,20,21,22)
• InChIKey: PXJIPTNKUKINGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.2359195
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2593288
• LogD (pH = 7.4): 0.4760721
• Log P: 1.4019966
• Molar Refractivity: 104.9979 cm^3
• Polarizability: 33.631462 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.3
• LOG S: -2.64
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 4