2-chloro-5-acetamido-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase ID: 746434
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N(C(c1ncncc1)C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(C(c1ccncn1)C)C)Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-10(15-6-7-18-9-19-15)21(3)16(23)13-8-12(20-11(2)22)4-5-14(13)17/h4-10H,1-3H3,(H,20,22)
• InChIKey: QCOHLAJZAKABLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-methyl-N-(1-pyrimidin-4-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.008979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.56417
• LogD (pH = 7.4): 1.5641918
• Log P: 1.5641922
• Molar Refractivity: 89.8462 cm^3
• Polarizability: 33.29359 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -2.45
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4