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

• ChemBase ID: 383633
• Molecular Formular: C16H16N6O3
• Molecular Mass: 340.33664
• Monoisotopic Mass: 340.1283884
• SMILES: n1c(noc1CCNC(=O)c1cnc(nc1)c1ccncc1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C16H16N6O3/c1-24-10-13-21-14(25-22-13)4-7-18-16(23)12-8-19-15(20-9-12)11-2-5-17-6-3-11/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,18,23)
• InChIKey: JICHKRUAWQVTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.137522
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.3664204
• LogD (pH = 7.4): 0.36834988
• Log P: 0.36837527
• Molar Refractivity: 100.2845 cm^3
• Polarizability: 33.5848 Å^3
• Polar Surface Area: 115.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.6
• LOG S: -2.48
• Polar Surface Area: 115.92 Å^2
• Rotatable Bonds: 7