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

• ChemBase ID: 631196
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCC=C)cc1
• Canonical SMILES: C=CCNc1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C15H18N4OS/c1-3-7-16-13-6-5-11(8-17-13)15(20)18-9-14-19-12(4-2)10-21-14/h3,5-6,8,10H,1,4,7,9H2,2H3,(H,16,17)(H,18,20)
• InChIKey: SLMPXUSBLXCZPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.327059
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.795716
• LogD (pH = 7.4): 1.9149423
• Log P: 1.9167136
• Molar Refractivity: 85.9126 cm^3
• Polarizability: 31.510504 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: 2.75
• LOG S: -4.79
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6