5,6-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 701402
• Molecular Formular: C20H22N6S
• Molecular Mass: 378.49388
• Monoisotopic Mass: 378.16266573
• SMILES: c1(nc(c(cc1C#N)C)C)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: N#Cc1cc(C)c(nc1N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C20H22N6S/c1-14-8-17(9-21)20(24-15(14)2)25-6-3-4-16(10-25)19-22-5-7-26(19)11-18-12-27-13-23-18/h5,7-8,12-13,16H,3-4,6,10-11H2,1-2H3
• InChIKey: OKEQDLJETBVXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 5,6-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• Synonyms: 5,6-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.151821
• LogD (pH = 7.4): 2.9756608
• Log P: 3.0775807
• Molar Refractivity: 107.2307 cm^3
• Polarizability: 39.87513 Å^3
• Polar Surface Area: 70.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.91
• LOG S: -3.86
• Polar Surface Area: 70.63 Å^2
• Rotatable Bonds: 4