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

• ChemBase ID: 548148
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(NC2CCOCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCOCC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)19-21-9-11-25(19)10-3-8-22-20(26)16-4-5-18(23-14-16)24-17-6-12-27-13-7-17/h4-5,9,11,14-15,17H,3,6-8,10,12-13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: WETCNEVFARWJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(oxan-4-yl)amino]-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-(oxan-4-ylamino)pyridine-3-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(tetrahydro-2H-pyran-4-ylamino)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.635848
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09747773
• LogD (pH = 7.4): 1.0318111
• Log P: 1.191785
• Molar Refractivity: 107.307 cm^3
• Polarizability: 39.96334 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -3.43
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8