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

• ChemBase ID: 607906
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCc2nocc2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCc1nocc1
• InChI: InChI=1S/C16H17N5O2S/c1-2-12-10-24-15(20-12)9-19-16(22)11-3-4-14(17-7-11)18-8-13-5-6-23-21-13/h3-7,10H,2,8-9H2,1H3,(H,17,18)(H,19,22)
• InChIKey: FTLQATOJMRCZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.322597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2402422
• LogD (pH = 7.4): 1.3542717
• Log P: 1.3559542
• Molar Refractivity: 92.2823 cm^3
• Polarizability: 33.709904 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -4.89
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6