N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 366640
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c1(nc(sc1)CCC)C(=O)NCCNc1ncccc1C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C15H20N4OS/c1-3-5-13-19-12(10-21-13)15(20)18-9-8-17-14-11(2)6-4-7-16-14/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,16,17)(H,18,20)
• InChIKey: KPZIOUNNXWOBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.6007185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2722297
• LogD (pH = 7.4): 2.3546095
• Log P: 2.52508
• Molar Refractivity: 86.0187 cm^3
• Polarizability: 31.697975 Å^3
• Polar Surface Area: 66.91 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.23
• Polar Surface Area: 66.91 Å^2