3-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase ID: 687933
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: c12n(c(cc(n1)C(=O)N1CCC(N3C(=O)OCC3)CC1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)N1CCC(CC1)N1CCOC1=O)C
• InChI: InChI=1S/C17H22N6O3/c1-11(2)14-9-13(20-16-18-10-19-23(14)16)15(24)21-5-3-12(4-6-21)22-7-8-26-17(22)25/h9-12H,3-8H2,1-2H3
• InChIKey: VQRLLBGJNLWJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-4-yl)-1,3-oxazolidin-2-one
• Synonyms: 3-{1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4-piperidinyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6849179
• LogD (pH = 7.4): 0.6849185
• Log P: 0.6849185
• Molar Refractivity: 105.6269 cm^3
• Polarizability: 35.09601 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.83
• LOG S: -2.41
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3