2-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 680466
• Molecular Formular: C13H11N5OS2
• Molecular Mass: 317.38934
• Monoisotopic Mass: 317.040502
• SMILES: c1(nc(sc1)C)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C13H11N5OS2/c1-8-17-10(7-20-8)12(19)16-5-9-6-21-13(18-9)11-14-3-2-4-15-11/h2-4,6-7H,5H2,1H3,(H,16,19)
• InChIKey: QECZSPGMNVIYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4541261
• LogD (pH = 7.4): 1.4541291
• Log P: 1.4541292
• Molar Refractivity: 100.6498 cm^3
• Polarizability: 29.881697 Å^3
• Polar Surface Area: 80.66 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: 1.06
• LOG S: -2.42
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 4