N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase ID: 688763
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: C(=O)(c1cc(c(nc1)C)C)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H24N4O/c1-12-8-14(9-19-13(12)2)16(22)20-15(17(3,4)5)10-21-7-6-18-11-21/h6-9,11,15H,10H2,1-5H3,(H,20,22)
• InChIKey: OLFKUURFXICYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5,6-dimethylpyridine-3-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-5,6-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.305657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4552801
• LogD (pH = 7.4): 1.9955373
• Log P: 2.0636792
• Molar Refractivity: 87.2619 cm^3
• Polarizability: 33.249138 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.42
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5