6-(azocan-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 764822
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCCCCCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCCCC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H33N5O/c1-18(2)21-23-12-16-27(21)15-8-11-24-22(28)19-9-10-20(25-17-19)26-13-6-4-3-5-7-14-26/h9-10,12,16-18H,3-8,11,13-15H2,1-2H3,(H,24,28)
• InChIKey: WKWMAWXQNNUAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azocan-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-(azocan-1-yl)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-azocan-1-yl-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5442047
• LogD (pH = 7.4): 3.4459352
• Log P: 3.6053681
• Molar Refractivity: 114.4103 cm^3
• Polarizability: 42.942196 Å^3
• Polar Surface Area: 63.05 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: 3.83
• LOG S: -5.27
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7