2-(ethylamino)-N-{1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase ID: 627157
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: n1c(onc1c1ccc(cc1)OC)C(NC(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1onc(n1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H20N6O3/c1-4-19-18-20-9-13(10-21-18)16(25)22-11(2)17-23-15(24-27-17)12-5-7-14(26-3)8-6-12/h5-11H,4H2,1-3H3,(H,22,25)(H,19,20,21)
• InChIKey: FGRPYGFFQWJCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-{1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-{1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-{1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376175
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9426136
• LogD (pH = 7.4): 1.9427005
• Log P: 1.942702
• Molar Refractivity: 112.5097 cm^3
• Polarizability: 37.41951 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.11
• LOG S: -3.69
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 7