N-methyl-2-propyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-4-carboxamide

• ChemBase ID: 758479
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: C(=O)(N(C(c1nccs1)C)C)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C15H19N3OS/c1-4-5-13-10-12(6-7-16-13)15(19)18(3)11(2)14-17-8-9-20-14/h6-11H,4-5H2,1-3H3
• InChIKey: DVJMXULHMVMXPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-propyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-methyl-2-propyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-4-carboxamide
• Synonyms: N-methyl-2-propyl-N-[1-(1,3-thiazol-2-yl)ethyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3459954
• LogD (pH = 7.4): 2.3551195
• Log P: 2.355237
• Molar Refractivity: 80.2342 cm^3
• Polarizability: 30.612139 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -2.94
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5