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

• ChemBase ID: 447222
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1cnc(cc1)N)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C16H17N5O2/c1-20-12-5-3-10(7-13(12)21(2)16(20)23)8-19-15(22)11-4-6-14(17)18-9-11/h3-7,9H,8H2,1-2H3,(H2,17,18)(H,19,22)
• InChIKey: WRGHLMUJTIZMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.623491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3935856
• LogD (pH = 7.4): 0.57904214
• Log P: 0.58205676
• Molar Refractivity: 87.6713 cm^3
• Polarizability: 31.973953 Å^3
• Polar Surface Area: 91.56 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: 1.61
• LOG S: -2.85
• Polar Surface Area: 94.94 Å^2
• Rotatable Bonds: 3