N4-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase ID: 622789
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: n1c(cc(nc1N)NCc1cc(no1)CC(C)C)N1CCOCC1
• Canonical SMILES: CC(Cc1noc(c1)CNc1cc(nc(n1)N)N1CCOCC1)C
• InChI: InChI=1S/C16H24N6O2/c1-11(2)7-12-8-13(24-21-12)10-18-14-9-15(20-16(17)19-14)22-3-5-23-6-4-22/h8-9,11H,3-7,10H2,1-2H3,(H3,17,18,19,20)
• InChIKey: HVRXORMYXXODPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-[(3-isobutylisoxazol-5-yl)methyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.976225
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6940495
• LogD (pH = 7.4): 1.900874
• Log P: 2.0233455
• Molar Refractivity: 95.9927 cm^3
• Polarizability: 34.03173 Å^3
• Polar Surface Area: 102.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -3.5
• Polar Surface Area: 102.33 Å^2
• Rotatable Bonds: 6