4,5-dimethyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 117617
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: n1c(sc2c1c(c(cc2)C)C)NCc1ccncc1
• Canonical SMILES: Cc1ccc2c(c1C)nc(s2)NCc1ccncc1
• InChI: InChI=1S/C15H15N3S/c1-10-3-4-13-14(11(10)2)18-15(19-13)17-9-12-5-7-16-8-6-12/h3-8H,9H2,1-2H3,(H,17,18)
• InChIKey: AFQKLWLQASEFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,5-dimethyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4,5-dimethyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631793
• PubChem SID: 162090834
• PubChem CID: 45496612

CALCULATED PROPERTIES

• Acid pKa: 14.952502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.680676
• LogD (pH = 7.4): 3.8023458
• Log P: 3.8041434
• Molar Refractivity: 79.3339 cm^3
• Polarizability: 30.819666 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.116

Product Information

• Purity: 95+%