N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 576149
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: n1c(onc1CNC(=O)c1cnc(nc1)NCC)C1CCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H20N6O2/c1-2-16-15-18-7-11(8-19-15)13(22)17-9-12-20-14(23-21-12)10-5-3-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,17,22)(H,16,18,19)
• InChIKey: UKAVMLCONKKPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.319005
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3265376
• LogD (pH = 7.4): 1.3266248
• Log P: 1.3266263
• Molar Refractivity: 87.3671 cm^3
• Polarizability: 31.229998 Å^3
• Polar Surface Area: 105.83 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: 0.58
• LOG S: -2.0
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 6