N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 577891
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: c12c(C(=O)N[C@H]3C[C@@H]4N(C(=O)CN(C4=O)C)C3)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C16H18N6O3/c1-9-4-17-14-11(5-18-22(14)6-9)15(24)19-10-3-12-16(25)20(2)8-13(23)21(12)7-10/h4-6,10,12H,3,7-8H2,1-2H3,(H,19,24)/t10-,12-/m0/s1
• InChIKey: VEBSGOGCOWBGQF-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-methyl-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.917726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.533874
• LogD (pH = 7.4): -1.533872
• Log P: -1.5338708
• Molar Refractivity: 98.5332 cm^3
• Polarizability: 32.820755 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: -1.39
• LOG S: -1.82
• Polar Surface Area: 99.91 Å^2
• Rotatable Bonds: 2