4-{1-methyl-octahydropyrrolo[1,2-a]piperazin-2-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine

• ChemBase ID: 628409
• Molecular Formular: C13H19N7
• Molecular Mass: 273.33686
• Monoisotopic Mass: 273.17019364
• SMILES: c1(N2C(C3N(CC2)CCC3)C)nc(nc2c1cn[nH]2)N
• Canonical SMILES: CC1C2CCCN2CCN1c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C13H19N7/c1-8-10-3-2-4-19(10)5-6-20(8)12-9-7-15-18-11(9)16-13(14)17-12/h7-8,10H,2-6H2,1H3,(H3,14,15,16,17,18)
• InChIKey: PEYIWMUFKDYMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-methyl-octahydropyrrolo[1,2-a]piperazin-2-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• IUPAC Traditional name: 4-{1-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• Synonyms: 4-(1-methylhexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.763172
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4780402
• LogD (pH = 7.4): -1.0214627
• Log P: 0.09964171
• Molar Refractivity: 79.7586 cm^3
• Polarizability: 29.27059 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -1.78
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 1