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

• ChemBase ID: 314056
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(NC2CCCCCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCCCC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H33N5O/c1-17(2)21-23-13-15-27(21)14-7-12-24-22(28)18-10-11-20(25-16-18)26-19-8-5-3-4-6-9-19/h10-11,13,15-17,19H,3-9,12,14H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: PXLVHYCIUVJAIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.379731
• LogD (pH = 7.4): 3.3144574
• Log P: 3.4744382
• Molar Refractivity: 114.4467 cm^3
• Polarizability: 42.942734 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.46
• LOG S: -5.8
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8