6-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 451841
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: C(=O)(c1cnc(cc1)N)N(CCc1c(ncs1)C)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C13H16N4OS/c1-9-11(19-8-16-9)5-6-17(2)13(18)10-3-4-12(14)15-7-10/h3-4,7-8H,5-6H2,1-2H3,(H2,14,15)
• InChIKey: OJUWIIFQVLMVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 6-amino-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56915915
• LogD (pH = 7.4): 0.7518776
• Log P: 0.75483406
• Molar Refractivity: 76.8488 cm^3
• Polarizability: 28.087156 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.56
• LOG S: -1.69
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4