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

• ChemBase ID: 484684
• Molecular Formular: C22H25FN4O2
• Molecular Mass: 396.4579032
• Monoisotopic Mass: 396.19615428
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2c(F)cccc2OC)cc1)C(C)C
• Canonical SMILES: COc1cccc(c1c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C)F
• InChI: InChI=1S/C22H25FN4O2/c1-15(2)21-24-11-13-27(21)12-5-10-25-22(28)16-8-9-18(26-14-16)20-17(23)6-4-7-19(20)29-3/h4,6-9,11,13-15H,5,10,12H2,1-3H3,(H,25,28)
• InChIKey: IAXUMMUMBVOYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2099671
• LogD (pH = 7.4): 3.0232983
• Log P: 3.1814697
• Molar Refractivity: 109.768 cm^3
• Polarizability: 42.768635 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -4.71
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8