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

• ChemBase ID: 427264
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C18H25N5OS/c1-3-5-16-21-15(13-25-16)18(24)20-12-14-6-4-7-19-17(14)23-10-8-22(2)9-11-23/h4,6-7,13H,3,5,8-12H2,1-2H3,(H,20,24)
• InChIKey: QQEPZZJBFZLVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.540522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42133984
• LogD (pH = 7.4): 2.107644
• Log P: 2.4167962
• Molar Refractivity: 101.786 cm^3
• Polarizability: 38.085167 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.15
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6