5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methyloxolan-2-yl)methyl]pyridin-2-amine

• ChemBase ID: 490553
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: n1c(onc1COC)c1cnc(NCC2(OCCC2)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCC1(C)CCCO1
• InChI: InChI=1S/C15H20N4O3/c1-15(6-3-7-21-15)10-17-12-5-4-11(8-16-12)14-18-13(9-20-2)19-22-14/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,16,17)
• InChIKey: CIRPTWVJJJUDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methyloxolan-2-yl)methyl]pyridin-2-amine
• IUPAC Traditional name: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methyloxolan-2-yl)methyl]pyridin-2-amine
• Synonyms: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methyltetrahydrofuran-2-yl)methyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.266613
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4308527
• LogD (pH = 7.4): 1.5465829
• Log P: 1.5482888
• Molar Refractivity: 94.0968 cm^3
• Polarizability: 31.376188 Å^3
• Polar Surface Area: 82.3 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: 1.88
• LOG S: -3.02
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 6