6-methyl-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]pyridine-2-carboxamide

• ChemBase ID: 714015
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H14N4O2/c1-9-3-2-4-12(17-9)14(20)16-8-10-5-6-11-13(7-10)19-15(21)18-11/h2-7H,8H2,1H3,(H,16,20)(H2,18,19,21)
• InChIKey: CLYRTOCCFUZTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]pyridine-2-carboxamide
• IUPAC Traditional name: 6-methyl-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]pyridine-2-carboxamide
• Synonyms: 6-methyl-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.700035
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2436508
• LogD (pH = 7.4): 1.2437437
• Log P: 1.2437469
• Molar Refractivity: 80.6451 cm^3
• Polarizability: 28.917854 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.91
• LOG S: -4.02
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 3