6-(2,2-dimethylmorpholin-4-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 314419
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC(OCC2)(C)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOC(C1)(C)C)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)19-22-9-11-25(19)10-5-8-23-20(27)17-6-7-18(24-14-17)26-12-13-28-21(3,4)15-26/h6-7,9,11,14,16H,5,8,10,12-13,15H2,1-4H3,(H,23,27)
• InChIKey: NSNURVXTXKQPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2-dimethylmorpholin-4-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-(2,2-dimethylmorpholin-4-yl)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(2,2-dimethylmorpholin-4-yl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.605514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2924584
• LogD (pH = 7.4): 2.1852243
• Log P: 2.3445158
• Molar Refractivity: 111.1978 cm^3
• Polarizability: 41.801064 Å^3
• Polar Surface Area: 72.28 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: 2.11
• LOG S: -3.81
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7