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

• ChemBase ID: 669439
• Molecular Formular: C16H17N5S
• Molecular Mass: 311.40468
• Monoisotopic Mass: 311.12046657
• SMILES: c1(nsc2c1cccc2)N1CCN(c2nc(ccn2)C)CC1
• Canonical SMILES: Cc1ccnc(n1)N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C16H17N5S/c1-12-6-7-17-16(18-12)21-10-8-20(9-11-21)15-13-4-2-3-5-14(13)22-19-15/h2-7H,8-11H2,1H3
• InChIKey: ADUIQTNODMIPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3480654
• LogD (pH = 7.4): 3.365601
• Log P: 3.3658292
• Molar Refractivity: 90.7258 cm^3
• Polarizability: 34.094177 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -4.06
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2