7-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 641854
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1C[C@@H]2[C@H](C1)CNC2)C
• Canonical SMILES: Cc1cc(N2C[C@@H]3[C@H](C2)CNC3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H21N5/c1-9-4-14(19-7-12-5-16-6-13(12)8-19)20-15(17-9)10(2)11(3)18-20/h4,12-13,16H,5-8H2,1-3H3/t12-,13+
• InChIKey: KARLDIGTOJRQDJ-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine
• Synonyms: 7-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4242742
• LogD (pH = 7.4): -2.300512
• Log P: 0.81624424
• Molar Refractivity: 89.9945 cm^3
• Polarizability: 29.924345 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -1.28
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 1