6-[(3S)-3-ethylmorpholine-4-carbonyl]-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 734300
• Molecular Formular: C13H17N5O3
• Molecular Mass: 291.30578
• Monoisotopic Mass: 291.13313943
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1c[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C13H17N5O3/c1-3-9-7-21-5-4-17(9)11(19)10-6-14-13-15-8(2)16-18(13)12(10)20/h6,9H,3-5,7H2,1-2H3,(H,14,15,16)/t9-/m0/s1
• InChIKey: OTUICYXKIOCRDK-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S)-3-ethylmorpholine-4-carbonyl]-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[(3S)-3-ethylmorpholine-4-carbonyl]-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.967498
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8114789
• LogD (pH = 7.4): 0.81036276
• Log P: 0.8114961
• Molar Refractivity: 76.5526 cm^3
• Polarizability: 27.949568 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.81
• LOG S: -1.94
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 2