1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 626430
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: c12n(ncn1)cc(CC(=O)N1[C@@H]3CC[C@H]1CNCC3)cn2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C14H18N6O/c21-13(20-11-1-2-12(20)7-15-4-3-11)5-10-6-16-14-17-9-18-19(14)8-10/h6,8-9,11-12,15H,1-5,7H2/t11-,12+/m1/s1
• InChIKey: LEDGGPFZYFSHSK-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
• Synonyms: 6-{2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-2-oxoethyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3872554
• LogD (pH = 7.4): -1.789974
• Log P: -0.4599266
• Molar Refractivity: 89.0303 cm^3
• Polarizability: 29.397366 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -1.64
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 2