N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 567385
• Molecular Formular: C16H25N7
• Molecular Mass: 315.4166
• Monoisotopic Mass: 315.21714384
• SMILES: c12c(c(nc(n2)C)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)c(nn1C)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)Nc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H25N7/c1-10-14-15(17-11(2)18-16(14)22(4)20-10)19-12-7-13-9-21(3)5-6-23(13)8-12/h12-13H,5-9H2,1-4H3,(H,17,18,19)/t12-,13-/m0/s1
• InChIKey: VRXTZIVRDOEVTK-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1,3,6-trimethyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.654062
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2964802
• LogD (pH = 7.4): -1.5780598
• Log P: 0.57952297
• Molar Refractivity: 103.9352 cm^3
• Polarizability: 34.94248 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -1.84
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 2