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

• ChemBase ID: 683465
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC(NCC2)C)cc1)C(C)C
• Canonical SMILES: CC1NCCN(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H30N6O/c1-15(2)19-22-9-11-25(19)10-4-7-23-20(27)17-5-6-18(24-13-17)26-12-8-21-16(3)14-26/h5-6,9,11,13,15-16,21H,4,7-8,10,12,14H2,1-3H3,(H,23,27)
• InChIKey: URJYHEBLHUHJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.61005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.220372
• LogD (pH = 7.4): 0.12581624
• Log P: 1.7465113
• Molar Refractivity: 108.2405 cm^3
• Polarizability: 40.787643 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: 1.32
• LOG S: -3.03
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 7