N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 623379
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c12n(nc(c1)C(=O)N[C@H]1C[C@@H]3N(C1)CCN(C3)C)c(cc(n2)C)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C17H24N6O/c1-11-6-12(2)23-16(18-11)8-15(20-23)17(24)19-13-7-14-10-21(3)4-5-22(14)9-13/h6,8,13-14H,4-5,7,9-10H2,1-3H3,(H,19,24)/t13-,14-/m0/s1
• InChIKey: JPLRZBIHJHJBTG-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: 5,7-dimethyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.584471
• LogD (pH = 7.4): -0.8379032
• Log P: 0.31780383
• Molar Refractivity: 103.4239 cm^3
• Polarizability: 35.09455 Å^3
• Polar Surface Area: 65.77 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: -0.74
• LOG S: -2.27
• Polar Surface Area: 65.77 Å^2
• Rotatable Bonds: 2