2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

• ChemBase ID: 429476
• Molecular Formular: C17H21N5S
• Molecular Mass: 327.44714
• Monoisotopic Mass: 327.1517667
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2c(nc[nH]2)C)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H21N5S/c1-13-15(19-12-18-13)11-21-7-4-8-22(10-9-21)17-20-14-5-2-3-6-16(14)23-17/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,19)
• InChIKey: NMJXBRUWXPKDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{4-[(5-methyl-3H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole
• Synonyms: 2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.092566445
• LogD (pH = 7.4): 1.920622
• Log P: 2.4702194
• Molar Refractivity: 93.9825 cm^3
• Polarizability: 36.7702 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -2.86
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3