2-tert-butyl-4-hydroxy-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrimidine-5-carboxamide

• ChemBase ID: 687664
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1c(c(C(=O)NCCOc2c3nc(ccc3ccc2)C)cnc1C(C)(C)C)O
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cnc(nc1O)C(C)(C)C)ccc2
• InChI: InChI=1S/C21H24N4O3/c1-13-8-9-14-6-5-7-16(17(14)24-13)28-11-10-22-18(26)15-12-23-20(21(2,3)4)25-19(15)27/h5-9,12H,10-11H2,1-4H3,(H,22,26)(H,23,25,27)
• InChIKey: KWIAMEMSIGWGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-hydroxy-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-tert-butyl-4-hydroxy-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrimidine-5-carboxamide
• Synonyms: 2-tert-butyl-4-hydroxy-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.886875
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.2901325
• LogD (pH = 7.4): 4.2938523
• Log P: 4.2940397
• Molar Refractivity: 106.3836 cm^3
• Polarizability: 41.604782 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.73
• LOG S: -4.3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 6