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

• ChemBase ID: 685793
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1c(noc1CCNC(=O)c1c(nc(nc1)c1ccc(cc1)C)O)C(C)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C19H21N5O3/c1-11(2)16-22-15(27-24-16)8-9-20-18(25)14-10-21-17(23-19(14)26)13-6-4-12(3)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,20,25)(H,21,23,26)
• InChIKey: OZRROLPMNSWUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.797206
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.5140715
• LogD (pH = 7.4): 4.513906
• Log P: 4.5140753
• Molar Refractivity: 112.525 cm^3
• Polarizability: 37.882088 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.5
• LOG S: -4.01
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 6