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

• ChemBase ID: 497371
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H20N4OS/c1-4-6-13-18-12(10-21-13)15(20)17-9-11-7-5-8-16-14(11)19(2)3/h5,7-8,10H,4,6,9H2,1-3H3,(H,17,20)
• InChIKey: HUWCEEWZUTVBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.541928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8237736
• LogD (pH = 7.4): 2.5412052
• Log P: 2.5696766
• Molar Refractivity: 85.7359 cm^3
• Polarizability: 31.768105 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -3.2
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6