(4S)-4-(propan-2-yl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 826821
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: n1c2n(nc1CN1C(=O)OC[C@@H]1C(C)C)cccn2
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1nn2c(n1)nccc2)C
• InChI: InChI=1S/C12H15N5O2/c1-8(2)9-7-19-12(18)16(9)6-10-14-11-13-4-3-5-17(11)15-10/h3-5,8-9H,6-7H2,1-2H3/t9-/m1/s1
• InChIKey: NFLZBNUGSWECGH-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(propan-2-yl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-isopropyl-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3-oxazolidin-2-one
• Synonyms: (4S)-4-isopropyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8238573
• LogD (pH = 7.4): 1.8238575
• Log P: 1.8238575
• Molar Refractivity: 78.9985 cm^3
• Polarizability: 25.651745 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.65
• LOG S: -1.66
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 3