N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 835815
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c1(C(=O)N(Cc2nc(no2)CC)CC)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1onc(n1)CC
• InChI: InChI=1S/C17H18N6O3/c1-3-13-20-14(26-22-13)10-23(4-2)17(25)12-9-19-15(21-16(12)24)11-6-5-7-18-8-11/h5-9H,3-4,10H2,1-2H3,(H,19,21,24)
• InChIKey: QQUNJRAAGPPVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.73588
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6304548
• LogD (pH = 7.4): 2.6381326
• Log P: 2.63843
• Molar Refractivity: 105.6983 cm^3
• Polarizability: 35.262424 Å^3
• Polar Surface Area: 118.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.22
• LOG S: -3.28
• Polar Surface Area: 118.13 Å^2
• Rotatable Bonds: 6