N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 602794
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n1(cncc1)CC(NC(=O)CCc1ccncc1)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CCc1ccncc1
• InChI: InChI=1S/C17H24N4O/c1-17(2,3)15(12-21-11-10-19-13-21)20-16(22)5-4-14-6-8-18-9-7-14/h6-11,13,15H,4-5,12H2,1-3H3,(H,20,22)
• InChIKey: MRPFUVUNCHKZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.411444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.195609
• LogD (pH = 7.4): 1.7748048
• Log P: 1.8436219
• Molar Refractivity: 86.2816 cm^3
• Polarizability: 33.61691 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.04
• LOG S: -0.98
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7