N-[2-(1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 683321
• Molecular Formular: C15H12N6OS
• Molecular Mass: 324.36038
• Monoisotopic Mass: 324.07933003
• SMILES: n1c(nn2c1nccc2)C(=O)NCCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H12N6OS/c22-14(13-19-15-17-7-3-9-21(15)20-13)16-8-6-12-18-10-4-1-2-5-11(10)23-12/h1-5,7,9H,6,8H2,(H,16,22)
• InChIKey: QWJHIKGWVSYPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[2-(1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[2-(1,3-benzothiazol-2-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.773244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2776742
• LogD (pH = 7.4): 2.2777715
• Log P: 2.2777743
• Molar Refractivity: 96.9506 cm^3
• Polarizability: 32.955856 Å^3
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -3.96
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 4