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

• ChemBase ID: 696782
• Molecular Formular: C18H18N6OS
• Molecular Mass: 366.44012
• Monoisotopic Mass: 366.12628023
• SMILES: c1(nc2c(s1)cccc2)N1CCN(c2c3nc(oc3ncn2)CC)CC1
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H18N6OS/c1-2-14-22-15-16(19-11-20-17(15)25-14)23-7-9-24(10-8-23)18-21-12-5-3-4-6-13(12)26-18/h3-6,11H,2,7-10H2,1H3
• InChIKey: RZILJPZOXWTDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 7-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-2-ethyl[1,3]oxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.851984
• LogD (pH = 7.4): 3.8526266
• Log P: 3.852635
• Molar Refractivity: 100.2423 cm^3
• Polarizability: 38.78282 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: 1.53
• LOG S: -4.29
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 3