N-{4-methyl-2-[2-(pyrimidin-2-ylsulfanyl)acetamido]phenyl}pentanamide

• ChemBase ID: 318771
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(NC(=O)CSc2ncccn2)c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)CSc1ncccn1)C
• InChI: InChI=1S/C18H22N4O2S/c1-3-4-6-16(23)21-14-8-7-13(2)11-15(14)22-17(24)12-25-18-19-9-5-10-20-18/h5,7-11H,3-4,6,12H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: KRMWCDBWEFKLQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-methyl-2-[2-(pyrimidin-2-ylsulfanyl)acetamido]phenyl}pentanamide
• IUPAC Traditional name: N-{4-methyl-2-[2-(pyrimidin-2-ylsulfanyl)acetamido]phenyl}pentanamide
• Synonyms: N-(4-methyl-2-{[(pyrimidin-2-ylthio)acetyl]amino}phenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.454435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2984304
• LogD (pH = 7.4): 3.2984905
• Log P: 3.2984948
• Molar Refractivity: 103.6698 cm^3
• Polarizability: 38.265648 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -3.8
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8