N-[2-(4-hydroxy-6-methylpyrimidin-2-yl)ethyl]-2-(thiophen-3-yl)acetamide

• ChemBase ID: 849637
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: n1c(nc(cc1O)C)CCNC(=O)Cc1cscc1
• Canonical SMILES: O=C(Cc1ccsc1)NCCc1nc(C)cc(n1)O
• InChI: InChI=1S/C13H15N3O2S/c1-9-6-13(18)16-11(15-9)2-4-14-12(17)7-10-3-5-19-8-10/h3,5-6,8H,2,4,7H2,1H3,(H,14,17)(H,15,16,18)
• InChIKey: FSHBGFLGZLADBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxy-6-methylpyrimidin-2-yl)ethyl]-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-[2-(4-hydroxy-6-methylpyrimidin-2-yl)ethyl]-2-(thiophen-3-yl)acetamide
• Synonyms: N-[2-(4-hydroxy-6-methyl-2-pyrimidinyl)ethyl]-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.938307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8046198
• LogD (pH = 7.4): 1.8046148
• Log P: 1.8046272
• Molar Refractivity: 73.5632 cm^3
• Polarizability: 27.771303 Å^3
• Polar Surface Area: 75.11 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: 1.1
• LOG S: -3.53
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5