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

• ChemBase ID: 760753
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c1(ncccn1)SCC(=O)Nc1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)CSc1ncccn1
• InChI: InChI=1S/C17H20N4O2S/c1-2-3-5-15(22)20-13-6-8-14(9-7-13)21-16(23)12-24-17-18-10-4-11-19-17/h4,6-11H,2-3,5,12H2,1H3,(H,20,22)(H,21,23)
• InChIKey: IASRYBYXUYVBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.648369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7850091
• LogD (pH = 7.4): 2.7850723
• Log P: 2.7850735
• Molar Refractivity: 98.6286 cm^3
• Polarizability: 36.50181 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: 2.03
• LOG S: -3.45
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8