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

• ChemBase ID: 544887
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCC(=C)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCC(=C)C
• InChI: InChI=1S/C16H20N4OS/c1-4-13-10-22-15(20-13)9-19-16(21)12-5-6-14(18-8-12)17-7-11(2)3/h5-6,8,10H,2,4,7,9H2,1,3H3,(H,17,18)(H,19,21)
• InChIKey: WYZAFEYVUMGJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.326564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0396955
• LogD (pH = 7.4): 2.158314
• Log P: 2.160075
• Molar Refractivity: 90.1946 cm^3
• Polarizability: 33.347263 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -5.24
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6