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

• ChemBase ID: 336280
• Molecular Formular: C22H34N6O
• Molecular Mass: 398.54496
• Monoisotopic Mass: 398.27940974
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCN(CC2)C(C)C)cc1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C)C
• InChI: InChI=1S/C22H34N6O/c1-17(2)21-23-9-11-28(21)10-5-8-24-22(29)19-6-7-20(25-16-19)27-14-12-26(13-15-27)18(3)4/h6-7,9,11,16-18H,5,8,10,12-15H2,1-4H3,(H,24,29)
• InChIKey: MMNVQUTYUXRCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.90730953
• LogD (pH = 7.4): 1.6683584
• Log P: 2.4863672
• Molar Refractivity: 118.2838 cm^3
• Polarizability: 44.469357 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -5.43
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6