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

• ChemBase ID: 347723
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c12n(c(cc(n1)C(=O)N1CC(C1)N1CCOCC1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)N1CC(C1)N1CCOCC1)C
• InChI: InChI=1S/C16H22N6O2/c1-11(2)14-7-13(19-16-17-10-18-22(14)16)15(23)21-8-12(9-21)20-3-5-24-6-4-20/h7,10-12H,3-6,8-9H2,1-2H3
• InChIKey: PWKGEUYESYWRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]azetidin-3-yl}morpholine
• IUPAC Traditional name: 4-(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}azetidin-3-yl)morpholine
• Synonyms: 7-isopropyl-5-{[3-(4-morpholinyl)-1-azetidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5077936
• LogD (pH = 7.4): 0.6693356
• Log P: 0.6718381
• Molar Refractivity: 101.0448 cm^3
• Polarizability: 33.51385 Å^3
• Polar Surface Area: 75.86 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: -1.52
• LOG S: -1.62
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 3