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

• ChemBase ID: 654958
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1C[C@@H]2[C@H](C1)CNC2)CC
• Canonical SMILES: CCc1cc(N2C[C@@H]3[C@H](C2)CNC3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H23N5/c1-4-14-5-15(20-8-12-6-17-7-13(12)9-20)21-16(18-14)10(2)11(3)19-21/h5,12-13,17H,4,6-9H2,1-3H3/t12-,13+
• InChIKey: VKPBLVJEQIKDSR-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7237324
• LogD (pH = 7.4): -1.5999762
• Log P: 1.51678
• Molar Refractivity: 94.6214 cm^3
• Polarizability: 31.765043 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -1.84
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 2