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

• ChemBase ID: 414438
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCSCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCSCC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H27N5OS/c1-15(2)18-20-7-9-24(18)8-3-6-21-19(25)16-4-5-17(22-14-16)23-10-12-26-13-11-23/h4-5,7,9,14-15H,3,6,8,10-13H2,1-2H3,(H,21,25)
• InChIKey: QUYQAPREQMBPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.612301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1688491
• LogD (pH = 7.4): 2.0676372
• Log P: 2.2270234
• Molar Refractivity: 108.4264 cm^3
• Polarizability: 40.48401 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -3.41
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7