N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 364939
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N[C@H]1C[C@@H]2N(C(=O)CN(C2=O)C)C1)C
• Canonical SMILES: Cc1cc2n(n1)c(C)cc(n2)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C17H20N6O3/c1-9-4-14-19-12(5-10(2)23(14)20-9)16(25)18-11-6-13-17(26)21(3)8-15(24)22(13)7-11/h4-5,11,13H,6-8H2,1-3H3,(H,18,25)/t11-,13-/m0/s1
• InChIKey: FGKMMLGHWDKLQJ-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 2,7-dimethyl-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.258324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3307005
• LogD (pH = 7.4): -1.3305128
• Log P: -1.3305104
• Molar Refractivity: 102.8612 cm^3
• Polarizability: 34.568684 Å^3
• Polar Surface Area: 99.91 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: -1.66
• LOG S: -1.69
• Polar Surface Area: 99.91 Å^2
• Rotatable Bonds: 2