N-(1H-imidazol-2-ylmethyl)-2-methyl-1,3-benzothiazol-6-amine

• ChemBase ID: 502870
• Molecular Formular: C12H12N4S
• Molecular Mass: 244.31548
• Monoisotopic Mass: 244.0782674
• SMILES: n1c(sc2c1ccc(c2)NCc1ncc[nH]1)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)NCc1ncc[nH]1
• InChI: InChI=1S/C12H12N4S/c1-8-16-10-3-2-9(6-11(10)17-8)15-7-12-13-4-5-14-12/h2-6,15H,7H2,1H3,(H,13,14)
• InChIKey: LUUORNKKHQNONG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-2-methyl-1,3-benzothiazol-6-amine
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-2-methyl-1,3-benzothiazol-6-amine
• Synonyms: N-(1H-imidazol-2-ylmethyl)-2-methyl-1,3-benzothiazol-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7484075
• LogD (pH = 7.4): 1.3632568
• Log P: 1.3884841
• Molar Refractivity: 68.6576 cm^3
• Polarizability: 26.748892 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.14
• LOG S: -2.81
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3