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

• ChemBase ID: 511787
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1c(nc(cc1O)C)CNC(=O)Cc1sccc1
• Canonical SMILES: O=C(Cc1cccs1)NCc1nc(C)cc(n1)O
• InChI: InChI=1S/C12H13N3O2S/c1-8-5-12(17)15-10(14-8)7-13-11(16)6-9-3-2-4-18-9/h2-5H,6-7H2,1H3,(H,13,16)(H,14,15,17)
• InChIKey: IIOHUAXSQWIZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.803449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7874397
• LogD (pH = 7.4): 1.787427
• Log P: 1.7874435
• Molar Refractivity: 68.6479 cm^3
• Polarizability: 25.941998 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -3.05
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4