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

• ChemBase ID: 515287
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1c(onc1CCNC(=O)c1cnc(nc1)Nc1ccccc1)C1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H22N6O2/c27-18(15-12-22-20(23-13-15)24-16-8-2-1-3-9-16)21-11-10-17-25-19(28-26-17)14-6-4-5-7-14/h1-3,8-9,12-14H,4-7,10-11H2,(H,21,27)(H,22,23,24)
• InChIKey: LBFWIRFZLFKIKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.756649
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.910429
• LogD (pH = 7.4): 2.9104326
• Log P: 2.9104345
• Molar Refractivity: 105.6103 cm^3
• Polarizability: 38.92527 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -3.6
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 7