6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 525663
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(c2ncc(C(=O)N(Cc3n(ccn3)C)CC)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2)Cc1nccn1C
• InChI: InChI=1S/C19H25N5O/c1-3-23(13-18-20-8-9-22(18)2)19(25)15-5-7-17(21-11-15)24-12-14-4-6-16(24)10-14/h5,7-9,11,14,16H,3-4,6,10,12-13H2,1-2H3/t14-,16-/m0/s1
• InChIKey: YERLLPIDRKJVAO-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1881931
• LogD (pH = 7.4): 1.7985134
• Log P: 1.8172939
• Molar Refractivity: 98.6069 cm^3
• Polarizability: 36.689922 Å^3
• Polar Surface Area: 54.26 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -3.15
• Polar Surface Area: 54.26 Å^2