N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(oxan-3-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase ID: 570995
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCC2COCCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCC1CCCOC1
• InChI: InChI=1S/C18H24N4O2S/c1-2-15-12-25-17(22-15)10-21-18(23)14-5-6-16(20-9-14)19-8-13-4-3-7-24-11-13/h5-6,9,12-13H,2-4,7-8,10-11H2,1H3,(H,19,20)(H,21,23)
• InChIKey: GPUJGTPINYFESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(oxan-3-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(oxan-3-ylmethyl)amino]pyridine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(tetrahydro-2H-pyran-3-ylmethyl)amino]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.33353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5185148
• LogD (pH = 7.4): 1.6468769
• Log P: 1.6488073
• Molar Refractivity: 99.9446 cm^3
• Polarizability: 37.260067 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -5.21
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6