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

• ChemBase ID: 473227
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C16H21N5OS/c1-2-13-11-23-15(20-13)10-19-16(22)12-3-4-14(18-9-12)21-7-5-17-6-8-21/h3-4,9,11,17H,2,5-8,10H2,1H3,(H,19,22)
• InChIKey: BHCZUDTZCZJTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.303059
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6700327
• LogD (pH = 7.4): -0.09391458
• Log P: 1.2848011
• Molar Refractivity: 91.7401 cm^3
• Polarizability: 34.400097 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.15
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5