2,6-dihydroxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}benzamide

• ChemBase ID: 323364
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(C(=O)NCCCNc2ncc(cc2)C)c(O)cccc1O
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C16H19N3O3/c1-11-6-7-14(19-10-11)17-8-3-9-18-16(22)15-12(20)4-2-5-13(15)21/h2,4-7,10,20-21H,3,8-9H2,1H3,(H,17,19)(H,18,22)
• InChIKey: TXQWSYKRSKDTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}benzamide
• Synonyms: 2,6-dihydroxy-N-{3-[(5-methylpyridin-2-yl)amino]propyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.080025
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.7445877
• LogD (pH = 7.4): 2.7287443
• Log P: 2.636262
• Molar Refractivity: 86.3409 cm^3
• Polarizability: 31.51416 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 3.2
• LOG S: -3.55
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6