2-amino-N-[2-(pyridin-2-yl)ethyl]-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 791833
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: n1c(sc2c1cc(C(=O)NCCc1ncccc1)cc2)N
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C15H14N4OS/c16-15-19-12-9-10(4-5-13(12)21-15)14(20)18-8-6-11-3-1-2-7-17-11/h1-5,7,9H,6,8H2,(H2,16,19)(H,18,20)
• InChIKey: QHNFOYDFYFYMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(pyridin-2-yl)ethyl]-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[2-(pyridin-2-yl)ethyl]-1,3-benzothiazole-5-carboxamide
• Synonyms: 2-amino-N-[2-(2-pyridinyl)ethyl]-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.622781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8184627
• LogD (pH = 7.4): 1.8677374
• Log P: 1.8683975
• Molar Refractivity: 81.9104 cm^3
• Polarizability: 31.95945 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.69
• LOG S: -4.1
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4