4-(6-amino-5-methylpyridin-3-yl)-2-chlorobenzamide

• ChemBase ID: 716928
• Molecular Formular: C13H12ClN3O
• Molecular Mass: 261.70688
• Monoisotopic Mass: 261.0668897
• SMILES: c1(c(cc(c2cc(c(nc2)N)C)cc1)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1Cl)c1cnc(c(c1)C)N
• InChI: InChI=1S/C13H12ClN3O/c1-7-4-9(6-17-12(7)15)8-2-3-10(13(16)18)11(14)5-8/h2-6H,1H3,(H2,15,17)(H2,16,18)
• InChIKey: MNBLSTKAGBBTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-amino-5-methylpyridin-3-yl)-2-chlorobenzamide
• IUPAC Traditional name: 4-(6-amino-5-methylpyridin-3-yl)-2-chlorobenzamide
• Synonyms: 4-(6-amino-5-methylpyridin-3-yl)-2-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0729065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0524608
• LogD (pH = 7.4): 2.049546
• Log P: 2.1364367
• Molar Refractivity: 72.9756 cm^3
• Polarizability: 27.987173 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.68
• LOG S: -2.54
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2