5-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 447006
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: n1c(noc1CNc1ncc(cn1)CC)COC
• Canonical SMILES: COCc1noc(n1)CNc1ncc(cn1)CC
• InChI: InChI=1S/C11H15N5O2/c1-3-8-4-12-11(13-5-8)14-6-10-15-9(7-17-2)16-18-10/h4-5H,3,6-7H2,1-2H3,(H,12,13,14)
• InChIKey: ZNNFLIVOMRTMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: 5-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-2-amine
• Synonyms: 5-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.578642
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0966861
• LogD (pH = 7.4): 1.0983618
• Log P: 1.0983835
• Molar Refractivity: 68.1378 cm^3
• Polarizability: 24.283379 Å^3
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.74
• LOG S: -1.65
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 6