N-(1H-1,3-benzodiazol-2-ylmethyl)-1-methyl-1H-imidazole-2-carboxamide

• ChemBase ID: 692229
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c1(n(ccn1)C)C(=O)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1nccn1C)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H13N5O/c1-18-7-6-14-12(18)13(19)15-8-11-16-9-4-2-3-5-10(9)17-11/h2-7H,8H2,1H3,(H,15,19)(H,16,17)
• InChIKey: MTQRYVRLZIPKGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-methyl-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-methylimidazole-2-carboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-1-methyl-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.471352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48667768
• LogD (pH = 7.4): 0.6122991
• Log P: 0.61421084
• Molar Refractivity: 70.2119 cm^3
• Polarizability: 27.49392 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.87
• LOG S: -1.8
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3