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

• ChemBase ID: 646931
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NC2CCNCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC1CCNCC1
• InChI: InChI=1S/C17H23N5OS/c1-2-13-11-24-16(22-13)10-20-17(23)12-3-4-15(19-9-12)21-14-5-7-18-8-6-14/h3-4,9,11,14,18H,2,5-8,10H2,1H3,(H,19,21)(H,20,23)
• InChIKey: IFTVXMMOMBHHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328242
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5108595
• LogD (pH = 7.4): -1.6680156
• Log P: 0.82922196
• Molar Refractivity: 96.9063 cm^3
• Polarizability: 36.23646 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.78
• LOG S: -4.09
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 6