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

• ChemBase ID: 383498
• Molecular Formular: C18H18N6OS
• Molecular Mass: 366.44012
• Monoisotopic Mass: 366.12628023
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H18N6OS/c1-11-15-16(19-12(2)20-17(15)25-22-11)23-7-9-24(10-8-23)18-21-13-5-3-4-6-14(13)26-18/h3-6H,7-10H2,1-2H3
• InChIKey: PXCOKQUIYBNEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 4-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1005826
• LogD (pH = 7.4): 4.1011405
• Log P: 4.1011477
• Molar Refractivity: 101.4952 cm^3
• Polarizability: 38.706882 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.83
• LOG S: -3.69
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 2