N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 790754
• Molecular Formular: C16H19N7O3
• Molecular Mass: 357.36716
• Monoisotopic Mass: 357.1549375
• SMILES: c12n(c(cc(n1)C(=O)N[C@H]1C[C@@H]3N(C(=O)CNC3=O)C1)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C16H19N7O3/c1-8(2)11-4-10(21-16-18-7-19-23(11)16)14(25)20-9-3-12-15(26)17-5-13(24)22(12)6-9/h4,7-9,12H,3,5-6H2,1-2H3,(H,17,26)(H,20,25)/t9-,12-/m0/s1
• InChIKey: WOTMTTCOCSKJBV-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.700346
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2384844
• LogD (pH = 7.4): -1.238674
• Log P: -1.2384814
• Molar Refractivity: 102.1999 cm^3
• Polarizability: 33.827904 Å^3
• Polar Surface Area: 121.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -3.29
• LOG S: -0.31
• Polar Surface Area: 121.59 Å^2
• Rotatable Bonds: 3