2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase ID: 591050
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(nc2c(s1)cccc2)N1CCN(c2ncc(cn2)OC)CC1
• Canonical SMILES: COc1cnc(nc1)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H17N5OS/c1-22-12-10-17-15(18-11-12)20-6-8-21(9-7-20)16-19-13-4-2-3-5-14(13)23-16/h2-5,10-11H,6-9H2,1H3
• InChIKey: WKGAGQLXNWBEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-1,3-benzothiazole
• Synonyms: 2-[4-(5-methoxy-2-pyrimidinyl)-1-piperazinyl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.240738
• LogD (pH = 7.4): 3.2415988
• Log P: 3.2416098
• Molar Refractivity: 90.6527 cm^3
• Polarizability: 34.852684 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -4.19
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 3