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

• ChemBase ID: 754570
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCC2OCCCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCC1CCCCO1
• InChI: InChI=1S/C18H24N4O2S/c1-2-14-12-25-17(22-14)11-21-18(23)13-6-7-16(19-9-13)20-10-15-5-3-4-8-24-15/h6-7,9,12,15H,2-5,8,10-11H2,1H3,(H,19,20)(H,21,23)
• InChIKey: DRINXJMAOVPYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.329333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9238406
• LogD (pH = 7.4): 2.0467858
• Log P: 2.0486214
• Molar Refractivity: 99.6056 cm^3
• Polarizability: 37.260002 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: 2.86
• LOG S: -5.5
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6