N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}pyridine-3-carboxamide

• ChemBase ID: 693393
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: n1c(onc1C)C(Nc1ncc(C(=O)NCc2nc(cs2)CC)cc1)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC(c1onc(n1)C)C
• InChI: InChI=1S/C17H20N6O2S/c1-4-13-9-26-15(22-13)8-19-16(24)12-5-6-14(18-7-12)20-10(2)17-21-11(3)23-25-17/h5-7,9-10H,4,8H2,1-3H3,(H,18,20)(H,19,24)
• InChIKey: SFFIRACBOIHDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}pyridine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302964
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.904854
• LogD (pH = 7.4): 2.0094204
• Log P: 2.0109394
• Molar Refractivity: 100.4239 cm^3
• Polarizability: 36.461063 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.39
• LOG S: -3.96
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 7