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

• ChemBase ID: 473631
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c1(c(nc(nc1)c1ccncc1)O)C(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1ccncc1)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H20N6O3/c1-11(2)17-21-14(23-27-17)6-9-24(3)18(26)13-10-20-15(22-16(13)25)12-4-7-19-8-5-12/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,20,22,25)
• InChIKey: NAJQVICHRQGBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.776091
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.0144186
• LogD (pH = 7.4): 3.0158892
• Log P: 3.016088
• Molar Refractivity: 110.2236 cm^3
• Polarizability: 37.093372 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: 0.02
• LOG S: -3.21
• Polar Surface Area: 118.13 Å^2
• Rotatable Bonds: 6