2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4-(pyridin-2-yl)phenol

• ChemBase ID: 548758
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: c1(cc(c2ncccc2)ccc1O)CN(Cc1nccs1)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1ccccn1)Cc1nccs1
• InChI: InChI=1S/C17H17N3OS/c1-20(12-17-19-8-9-22-17)11-14-10-13(5-6-16(14)21)15-4-2-3-7-18-15/h2-10,21H,11-12H2,1H3
• InChIKey: PTVUZMOPQVHBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4-(pyridin-2-yl)phenol
• IUPAC Traditional name: 2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4-(pyridin-2-yl)phenol
• Synonyms: 2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4-(2-pyridinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.385257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1248014
• LogD (pH = 7.4): 2.5860977
• Log P: 2.6163366
• Molar Refractivity: 88.3369 cm^3
• Polarizability: 35.40788 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.0
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5