N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 623676
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: n1c(cc(nc1C)CCNC(=O)c1c(OCC(=C)C)cccc1)O
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H21N3O3/c1-12(2)11-24-16-7-5-4-6-15(16)18(23)19-9-8-14-10-17(22)21-13(3)20-14/h4-7,10H,1,8-9,11H2,2-3H3,(H,19,23)(H,20,21,22)
• InChIKey: IQGBDTKAARVXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.005484
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7600765
• LogD (pH = 7.4): 2.760079
• Log P: 2.7600896
• Molar Refractivity: 92.3139 cm^3
• Polarizability: 34.827934 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.93
• LOG S: -4.09
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 7