N,6-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-2-carboxamide

• ChemBase ID: 513570
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1c(scc1CN(C(=O)c1nc(ccc1)C)C)C(C)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C15H19N3OS/c1-10(2)14-17-12(9-20-14)8-18(4)15(19)13-7-5-6-11(3)16-13/h5-7,9-10H,8H2,1-4H3
• InChIKey: HRBVWYHJGJBRGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-2-carboxamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,6-dimethylpyridine-2-carboxamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,6-dimethyl-2-pyridinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.63
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.55

JChem

• Molar Refractivity: 79.9333 cm^3
• Polarizability: 30.535717 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.40143
• LogD (pH = 7.4): 2.4021025
• Log P: 2.402111