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

• ChemBase ID: 660495
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCOCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H27N5O2/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: KCDUPHKVSSAZSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.606597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.59435654
• LogD (pH = 7.4): 1.4880579
• Log P: 1.6473641
• Molar Refractivity: 102.1408 cm^3
• Polarizability: 38.124977 Å^3
• Polar Surface Area: 72.28 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: 1.93
• LOG S: -5.14
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6