5-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 632256
• Molecular Formular: C17H14N6OS
• Molecular Mass: 350.39766
• Monoisotopic Mass: 350.0949801
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H14N6OS/c1-10-2-3-12-13(6-10)23-15(22-12)16(24)20-7-11-9-25-17(21-11)14-8-18-4-5-19-14/h2-6,8-9H,7H2,1H3,(H,20,24)(H,22,23)
• InChIKey: JMGOAIFZQQAKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: 5-methyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.087993
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6642007
• LogD (pH = 7.4): 1.6570659
• Log P: 1.6648002
• Molar Refractivity: 103.1766 cm^3
• Polarizability: 36.96615 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -3.98
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4