2-[4-(2-amino-5-ethylpyrimidin-4-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 624939
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(nc(ncc1CC)N)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccoc1)c1nc(N)ncc1CC
• InChI: InChI=1S/C17H25N5O2/c1-2-14-9-19-17(18)20-16(14)22-6-5-21(15(11-22)3-7-23)10-13-4-8-24-12-13/h4,8-9,12,15,23H,2-3,5-7,10-11H2,1H3,(H2,18,19,20)
• InChIKey: ATTRVNAJNUYSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-5-ethylpyrimidin-4-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-amino-5-ethylpyrimidin-4-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-amino-5-ethylpyrimidin-4-yl)-1-(3-furylmethyl)piperazin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.911824
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.092798
• LogD (pH = 7.4): 1.3634903
• Log P: 1.70155
• Molar Refractivity: 95.757 cm^3
• Polarizability: 35.198784 Å^3
• Polar Surface Area: 91.65 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: 1.24
• LOG S: -1.64
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 6