2-[4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)morpholin-2-yl]ethan-1-ol

• ChemBase ID: 516199
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CC(OCC1)CCO
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCOC(C1)CCO)N
• InChI: InChI=1S/C15H26N4O2/c1-3-4-5-13-11(2)17-15(16)18-14(13)19-7-9-21-12(10-19)6-8-20/h12,20H,3-10H2,1-2H3,(H2,16,17,18)
• InChIKey: MTWYXSGXZSIDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)morpholin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)morpholin-2-yl]ethanol
• Synonyms: 2-[4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)morpholin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.881512
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.039985307
• LogD (pH = 7.4): 1.3247821
• Log P: 1.7917188
• Molar Refractivity: 85.4489 cm^3
• Polarizability: 31.514786 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -2.78
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6