6-ethoxy-N-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-1,3-benzothiazol-2-amine

• ChemBase ID: 698581
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: c1(nc2c(s1)cc(cc2)OCC)NCc1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)NCc1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C21H26N4OS/c1-3-26-18-8-9-19-20(14-18)27-21(23-19)22-15-16-4-6-17(7-5-16)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,22,23)
• InChIKey: SPPAKOHOIYOMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-N-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-ethoxy-N-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-1,3-benzothiazol-2-amine
• Synonyms: 6-ethoxy-N-[4-(4-methyl-1-piperazinyl)benzyl]-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.587653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7589178
• LogD (pH = 7.4): 3.516453
• Log P: 4.149273
• Molar Refractivity: 113.0989 cm^3
• Polarizability: 43.691265 Å^3
• Polar Surface Area: 40.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.12
• LOG S: -4.5
• Polar Surface Area: 40.63 Å^2
• Rotatable Bonds: 6