3-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-1,2-benzothiazole

• ChemBase ID: 766635
• Molecular Formular: C18H21N5S
• Molecular Mass: 339.45784
• Monoisotopic Mass: 339.1517667
• SMILES: c1(nsc2c1cccc2)N1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C18H21N5S/c1-2-17-19-8-7-14(20-17)13-22-9-11-23(12-10-22)18-15-5-3-4-6-16(15)24-21-18/h3-8H,2,9-13H2,1H3
• InChIKey: WBGHBXNVYRSFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-1,2-benzothiazole
• IUPAC Traditional name: 3-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-1,2-benzothiazole
• Synonyms: 3-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-1,2-benzisothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.099567
• LogD (pH = 7.4): 3.6745853
• Log P: 3.6901402
• Molar Refractivity: 99.0315 cm^3
• Polarizability: 38.168896 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -2.26
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4