2-(methylamino)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyridine-4-carboxamide

• ChemBase ID: 547260
• Molecular Formular: C13H16N4OS2
• Molecular Mass: 308.42234
• Monoisotopic Mass: 308.07655315
• SMILES: n1c(csc1CSC)CNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C13H16N4OS2/c1-14-11-5-9(3-4-15-11)13(18)16-6-10-7-20-12(17-10)8-19-2/h3-5,7H,6,8H2,1-2H3,(H,14,15)(H,16,18)
• InChIKey: JMHZAEYINDNGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyridine-4-carboxamide
• Synonyms: 2-(methylamino)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.10234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0033418
• LogD (pH = 7.4): 1.0971544
• Log P: 1.0985025
• Molar Refractivity: 84.6032 cm^3
• Polarizability: 31.234089 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.91
• LOG S: -3.08
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6