2-{[benzyl(1,3-thiazol-2-ylmethyl)amino]methyl}-6-methylpyridin-3-ol

• ChemBase ID: 738705
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: c1(nc(ccc1O)C)CN(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(c(n1)CN(Cc1nccs1)Cc1ccccc1)O
• InChI: InChI=1S/C18H19N3OS/c1-14-7-8-17(22)16(20-14)12-21(13-18-19-9-10-23-18)11-15-5-3-2-4-6-15/h2-10,22H,11-13H2,1H3
• InChIKey: PODHXMZBBQEHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[benzyl(1,3-thiazol-2-ylmethyl)amino]methyl}-6-methylpyridin-3-ol
• IUPAC Traditional name: 2-{[benzyl(1,3-thiazol-2-ylmethyl)amino]methyl}-6-methylpyridin-3-ol
• Synonyms: 2-{[benzyl(1,3-thiazol-2-ylmethyl)amino]methyl}-6-methylpyridin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.0
• LOG S: -3.12
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 92.2546 cm^3
• Polarizability: 35.806755 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.344944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2167187
• LogD (pH = 7.4): 2.727018
• Log P: 2.7871523