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

• ChemBase ID: 462913
• Molecular Formular: C14H19N5O4
• Molecular Mass: 321.33176
• Monoisotopic Mass: 321.14370411
• SMILES: n1c(c(C(=O)NCCOc2nonc2C)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCOc1nonc1C
• InChI: InChI=1S/C14H19N5O4/c1-8-12(19-23-18-8)22-6-5-15-10(20)9-7-16-13(14(2,3)4)17-11(9)21/h7H,5-6H2,1-4H3,(H,15,20)(H,16,17,21)
• InChIKey: JGGBLABYVPBIRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-hydroxy-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-tert-butyl-4-hydroxy-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidine-5-carboxamide
• Synonyms: 2-tert-butyl-4-hydroxy-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.886873
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.512641
• LogD (pH = 7.4): 2.512507
• Log P: 2.5126445
• Molar Refractivity: 83.1464 cm^3
• Polarizability: 30.281822 Å^3
• Polar Surface Area: 123.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.03
• LOG S: -2.42
• Polar Surface Area: 123.26 Å^2
• Rotatable Bonds: 6