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

• ChemBase ID: 511788
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCN(CC2)C)cc1)C(C)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H30N6O/c1-16(2)19-21-8-10-26(19)9-4-7-22-20(27)17-5-6-18(23-15-17)25-13-11-24(3)12-14-25/h5-6,8,10,15-16H,4,7,9,11-14H2,1-3H3,(H,22,27)
• InChIKey: GGSHLAPQGRHFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-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-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(4-methyl-1-piperazinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1724929
• LogD (pH = 7.4): 1.2463593
• Log P: 1.7129842
• Molar Refractivity: 109.1164 cm^3
• Polarizability: 40.78765 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: 1.33
• LOG S: -4.74
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6