1-(5-chloropyridin-2-yl)-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazine

• ChemBase ID: 683408
• Molecular Formular: C16H17ClN6O
• Molecular Mass: 344.79878
• Monoisotopic Mass: 344.11523687
• SMILES: c12c(N3CCN(c4ncc(cc4)Cl)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C16H17ClN6O/c1-2-13-21-14-15(19-10-20-16(14)24-13)23-7-5-22(6-8-23)12-4-3-11(17)9-18-12/h3-4,9-10H,2,5-8H2,1H3
• InChIKey: CWWZNMLCKDRQPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazine
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazine
• Synonyms: 7-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-2-ethyl[1,3]oxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.976578
• LogD (pH = 7.4): 3.0085642
• Log P: 3.0089886
• Molar Refractivity: 92.6597 cm^3
• Polarizability: 34.516205 Å^3
• Polar Surface Area: 71.18 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: 1.78
• LOG S: -3.23
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 3