2-chloro-N-{2-[(2-methylpyrimidin-5-yl)formamido]ethyl}benzamide

• ChemBase ID: 561526
• Molecular Formular: C15H15ClN4O2
• Molecular Mass: 318.7582
• Monoisotopic Mass: 318.08835342
• SMILES: c1(C(=O)NCCNC(=O)c2cnc(nc2)C)c(Cl)cccc1
• Canonical SMILES: Cc1ncc(cn1)C(=O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H15ClN4O2/c1-10-19-8-11(9-20-10)14(21)17-6-7-18-15(22)12-4-2-3-5-13(12)16/h2-5,8-9H,6-7H2,1H3,(H,17,21)(H,18,22)
• InChIKey: ZYEQZAVSSSHOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(2-methylpyrimidin-5-yl)formamido]ethyl}benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[(2-methylpyrimidin-5-yl)formamido]ethyl}benzamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.056007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9401385
• LogD (pH = 7.4): 0.9401563
• Log P: 0.9401574
• Molar Refractivity: 84.1907 cm^3
• Polarizability: 31.201874 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.26
• LOG S: -3.06
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5