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

• ChemBase ID: 789862
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2cnccc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1cccnc1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H23N5O/c1-15(2)19-22-10-12-25(19)11-4-9-23-20(26)17-6-7-18(24-14-17)16-5-3-8-21-13-16/h3,5-8,10,12-15H,4,9,11H2,1-2H3,(H,23,26)
• InChIKey: JQSFWVZRCAISSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-(pyridin-3-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(pyridin-3-yl)pyridine-3-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-2,3'-bipyridine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.894662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98415536
• LogD (pH = 7.4): 1.8202947
• Log P: 1.9787666
• Molar Refractivity: 100.9315 cm^3
• Polarizability: 39.70511 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.08
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7