N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 582344
• Molecular Formular: C19H25N5O2S
• Molecular Mass: 387.4991
• Monoisotopic Mass: 387.17289607
• SMILES: c1(nc(sc1)C(C)C)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C19H25N5O2S/c1-13(2)19-22-16(12-27-19)18(26)21-11-15-5-4-6-20-17(15)24-9-7-23(8-10-24)14(3)25/h4-6,12-13H,7-11H2,1-3H3,(H,21,26)
• InChIKey: FCXQPHTYPRNPOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-isopropyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-isopropyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.52131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0623729
• LogD (pH = 7.4): 1.7190942
• Log P: 1.7421081
• Molar Refractivity: 106.0307 cm^3
• Polarizability: 39.644695 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -2.45
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5