6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 466131
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: N1(c2ncc(C(=O)NCCCn3c(ncc3)C(C)C)cc2)C[C@H](NC[C@@H]1C)C
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)20-22-9-11-26(20)10-5-8-23-21(28)18-6-7-19(25-13-18)27-14-16(3)24-12-17(27)4/h6-7,9,11,13,15-17,24H,5,8,10,12,14H2,1-4H3,(H,23,28)/t16-,17+/m1/s1
• InChIKey: HYNOWZURXOGKOP-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6046295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8569337
• LogD (pH = 7.4): 0.4150975
• Log P: 2.1630864
• Molar Refractivity: 112.6593 cm^3
• Polarizability: 42.628155 Å^3
• Polar Surface Area: 75.08 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: 1.82
• LOG S: -3.56
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 7