2-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 734347
• Molecular Formular: C14H13N5OS2
• Molecular Mass: 331.41592
• Monoisotopic Mass: 331.05615206
• SMILES: c1(nc(cs1)CNC(=O)Cc1nc(sc1)C)c1nccnc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C14H13N5OS2/c1-9-18-10(7-21-9)4-13(20)17-5-11-8-22-14(19-11)12-6-15-2-3-16-12/h2-3,6-8H,4-5H2,1H3,(H,17,20)
• InChIKey: MQEQZWJWPJKRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(2-pyrazinyl)-1,3-thiazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.118678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6340903
• LogD (pH = 7.4): 0.63543105
• Log P: 0.63544893
• Molar Refractivity: 93.0762 cm^3
• Polarizability: 32.529015 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -2.13
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 5