N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 553786
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: n12c(=O)c(C(=O)N[C@@H]3[C@@H]4[C@H](CC3)CCC4)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H17N5O2/c20-12(18-11-5-4-8-2-1-3-9(8)11)10-6-15-14-16-7-17-19(14)13(10)21/h6-9,11H,1-5H2,(H,18,20)(H,15,16,17)/t8-,9-,11-/m0/s1
• InChIKey: OMBKNSHDXUTSLC-QXEWZRGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.95371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0055029
• LogD (pH = 7.4): 1.0043676
• Log P: 1.005519
• Molar Refractivity: 77.2464 cm^3
• Polarizability: 28.399866 Å^3
• Polar Surface Area: 88.91 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: 0.65
• LOG S: -1.85
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 2