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

• ChemBase ID: 644359
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2cc(O)ccc2)cc1)C(C)C
• Canonical SMILES: Oc1cccc(c1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H24N4O2/c1-15(2)20-22-10-12-25(20)11-4-9-23-21(27)17-7-8-19(24-14-17)16-5-3-6-18(26)13-16/h3,5-8,10,12-15,26H,4,9,11H2,1-2H3,(H,23,27)
• InChIKey: WFDOGUBBRNKZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.618245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9202497
• LogD (pH = 7.4): 2.7320774
• Log P: 2.8928735
• Molar Refractivity: 105.0693 cm^3
• Polarizability: 41.201237 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.08
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7