4-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 319221
• Molecular Formular: C16H24N6O3
• Molecular Mass: 348.40016
• Monoisotopic Mass: 348.19098866
• SMILES: n1c(N2CC(Cc3nc(no3)COC)OCC2)cc(nc1N)C(C)C
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C16H24N6O3/c1-10(2)12-7-14(20-16(17)18-12)22-4-5-24-11(8-22)6-15-19-13(9-23-3)21-25-15/h7,10-11H,4-6,8-9H2,1-3H3,(H2,17,18,20)
• InChIKey: ZUPLIYBOJITRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropyl-6-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)pyrimidin-2-amine
• Synonyms: 4-isopropyl-6-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.965437
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.3005475
• LogD (pH = 7.4): 1.5771683
• Log P: 2.0150497
• Molar Refractivity: 94.9813 cm^3
• Polarizability: 34.529842 Å^3
• Polar Surface Area: 112.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.54
• LOG S: -2.39
• Polar Surface Area: 112.42 Å^2
• Rotatable Bonds: 6