2-chloro-N-(2-{[2-(methylamino)pyridin-4-yl]formamido}ethyl)benzamide

• ChemBase ID: 404337
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: c1(C(=O)NCCNC(=O)c2cc(ncc2)NC)c(Cl)cccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-18-14-10-11(6-7-19-14)15(22)20-8-9-21-16(23)12-4-2-3-5-13(12)17/h2-7,10H,8-9H2,1H3,(H,18,19)(H,20,22)(H,21,23)
• InChIKey: HVJYFOUZMURRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{[2-(methylamino)pyridin-4-yl]formamido}ethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{[2-(methylamino)pyridin-4-yl]formamido}ethyl)benzamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519747
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2801689
• LogD (pH = 7.4): 1.375829
• Log P: 1.3772073
• Molar Refractivity: 91.2524 cm^3
• Polarizability: 33.28412 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.42
• LOG S: -2.84
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6