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

• ChemBase ID: 788629
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC(N(CC2)C)C)cc1)C(C)C
• Canonical SMILES: CN1CCN(CC1C)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H32N6O/c1-16(2)20-22-9-11-26(20)10-5-8-23-21(28)18-6-7-19(24-14-18)27-13-12-25(4)17(3)15-27/h6-7,9,11,14,16-17H,5,8,10,12-13,15H2,1-4H3,(H,23,28)
• InChIKey: PVAMCLQJOGAXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610017
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0183301
• LogD (pH = 7.4): 1.5021538
• Log P: 2.1295593
• Molar Refractivity: 113.5352 cm^3
• Polarizability: 42.628258 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -5.12
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6