5-propyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,2-oxazole-4-carboxamide

• ChemBase ID: 560141
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(C(=O)NC2CN(c3ncccn3)CCC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H21N5O2/c1-2-5-14-13(10-19-23-14)15(22)20-12-6-3-9-21(11-12)16-17-7-4-8-18-16/h4,7-8,10,12H,2-3,5-6,9,11H2,1H3,(H,20,22)
• InChIKey: LNQNEVDGXIHWHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 5-propyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1,2-oxazole-4-carboxamide
• Synonyms: 5-propyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.303181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7071933
• LogD (pH = 7.4): 1.709337
• Log P: 1.7093649
• Molar Refractivity: 88.0889 cm^3
• Polarizability: 32.070717 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -3.08
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5