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

• ChemBase ID: 540243
• Molecular Formular: C20H26N8
• Molecular Mass: 378.47404
• Monoisotopic Mass: 378.22804287
• SMILES: c12c(c(nc(n1)c1ncccc1)N[C@H]1C[C@@H]3N(C1)CCN(C3)C)c(nn2C)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)Nc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H26N8/c1-13-17-19(22-14-10-15-12-26(2)8-9-28(15)11-14)23-18(16-6-4-5-7-21-16)24-20(17)27(3)25-13/h4-7,14-15H,8-12H2,1-3H3,(H,22,23,24)/t14-,15-/m0/s1
• InChIKey: VLQFJJUMXJLCKY-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.197279
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.403084
• LogD (pH = 7.4): -0.6316252
• Log P: 1.5762086
• Molar Refractivity: 132.193 cm^3
• Polarizability: 42.57189 Å^3
• Polar Surface Area: 75.0 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: -0.15
• LOG S: -2.13
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 3