5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 418109
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C14H19N5O/c1-9-4-13-16-11(5-14(20)19(13)17-9)8-18-3-2-10-6-15-7-12(10)18/h4-5,10,12,15-16H,2-3,6-8H2,1H3/t10-,12+/m0/s1
• InChIKey: HVJWHZAMUIINPF-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylmethyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.440109
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7147639
• LogD (pH = 7.4): -3.335234
• Log P: -0.9809584
• Molar Refractivity: 78.4838 cm^3
• Polarizability: 29.1359 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.2
• LOG S: -0.01
• Polar Surface Area: 65.43 Å^2
• Rotatable Bonds: 2