6-methyl-2-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-3-ol

• ChemBase ID: 490947
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(nc(ccc1O)C)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1nc(C)ccc1O)Cc1ccccn1)C
• InChI: InChI=1S/C17H23N3O/c1-13(2)10-20(11-15-6-4-5-9-18-15)12-16-17(21)8-7-14(3)19-16/h4-9,13,21H,10-12H2,1-3H3
• InChIKey: JCSDQZUSBQGORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-3-ol
• IUPAC Traditional name: 6-methyl-2-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-3-ol
• Synonyms: 2-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}-6-methylpyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.364432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8050803
• LogD (pH = 7.4): 2.2110314
• Log P: 2.2304935
• Molar Refractivity: 84.1717 cm^3
• Polarizability: 33.076183 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -1.49
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6