4-amino-N-(2-benzamido-5-methylphenyl)pyridine-2-carboxamide

• ChemBase ID: 655659
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: C(=O)(Nc1c(NC(=O)c2ccccc2)ccc(c1)C)c1cc(N)ccn1
• Canonical SMILES: Nc1ccnc(c1)C(=O)Nc1cc(C)ccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-13-7-8-16(23-19(25)14-5-3-2-4-6-14)17(11-13)24-20(26)18-12-15(21)9-10-22-18/h2-12H,1H3,(H2,21,22)(H,23,25)(H,24,26)
• InChIKey: BRRRXVRLKSQSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2-benzamido-5-methylphenyl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-amino-N-(2-benzamido-5-methylphenyl)pyridine-2-carboxamide
• Synonyms: 4-amino-N-[2-(benzoylamino)-5-methylphenyl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.394593
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.984237
• LogD (pH = 7.4): 3.0093398
• Log P: 3.0096889
• Molar Refractivity: 104.3377 cm^3
• Polarizability: 37.551918 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.76
• LOG S: -4.08
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4