ethyl 2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase ID: 324630
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C16H20N4O4/c1-3-23-15(22)13-9-24-16(19-13)20-6-4-5-11(8-20)12-7-14(21)18-10(2)17-12/h7,9,11H,3-6,8H2,1-2H3,(H,17,18,21)
• InChIKey: SEQDCKREIIVALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67115
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.149058
• LogD (pH = 7.4): 3.1490872
• Log P: 2.74909
• Molar Refractivity: 86.888 cm^3
• Polarizability: 32.40759 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.27
• LOG S: -1.39
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 5