N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 626630
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1c2nc[nH]c2CCN1)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H20N6O2/c1-22-12-4-3-10(7-13(12)23(2)17(22)25)8-19-16(24)15-14-11(5-6-18-15)20-9-21-14/h3-4,7,9,15,18H,5-6,8H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: WLPBMCNGMLBSSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.882531
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6156353
• LogD (pH = 7.4): -0.47645235
• Log P: -0.37652838
• Molar Refractivity: 92.5163 cm^3
• Polarizability: 35.009487 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.35
• LOG S: -1.84
• Polar Surface Area: 96.74 Å^2
• Rotatable Bonds: 3