2-(pyrimidin-2-ylsulfanyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase ID: 864281
• Molecular Formular: C11H11N3OS2
• Molecular Mass: 265.35454
• Monoisotopic Mass: 265.03435399
• SMILES: c1(ncccn1)SCC(=O)NCc1cscc1
• Canonical SMILES: O=C(NCc1cscc1)CSc1ncccn1
• InChI: InChI=1S/C11H11N3OS2/c15-10(14-6-9-2-5-16-7-9)8-17-11-12-3-1-4-13-11/h1-5,7H,6,8H2,(H,14,15)
• InChIKey: WPXNVEKQGZGTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-2-ylsulfanyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-(pyrimidin-2-ylsulfanyl)-N-(thiophen-3-ylmethyl)acetamide
• Synonyms: 2-(2-pyrimidinylthio)-N-(3-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4449722
• LogD (pH = 7.4): 1.4450357
• Log P: 1.4450365
• Molar Refractivity: 70.0967 cm^3
• Polarizability: 26.621576 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -3.0
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5