5-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 467752
• Molecular Formular: C18H22N6S
• Molecular Mass: 354.47248
• Monoisotopic Mass: 354.16266573
• SMILES: c1(nsc2c1cccc2)N1CCN(Cc2cnc(nc2)N(C)C)CC1
• Canonical SMILES: CN(c1ncc(cn1)CN1CCN(CC1)c1nsc2c1cccc2)C
• InChI: InChI=1S/C18H22N6S/c1-22(2)18-19-11-14(12-20-18)13-23-7-9-24(10-8-23)17-15-5-3-4-6-16(15)25-21-17/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: FDIZPVCECKTFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-{[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0642467
• LogD (pH = 7.4): 3.114892
• Log P: 3.1758556
• Molar Refractivity: 104.677 cm^3
• Polarizability: 39.380287 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.45
• LOG S: -2.87