2-[2-(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase ID: 779625
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: c12c(N3CCC(c4n(CC(=O)N)ccn4)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C17H21N7O2/c1-2-13-22-14-16(20-10-21-17(14)26-13)23-6-3-11(4-7-23)15-19-5-8-24(15)9-12(18)25/h5,8,10-11H,2-4,6-7,9H2,1H3,(H2,18,25)
• InChIKey: FQEDHMNQJBNADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-yl)imidazol-1-yl]acetamide
• Synonyms: 2-{2-[1-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.637275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4795782
• LogD (pH = 7.4): 0.33845422
• Log P: 0.4589327
• Molar Refractivity: 95.1449 cm^3
• Polarizability: 35.884735 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.03
• LOG S: -2.22
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 5