2-[4-(4,6-dimethylpyrimidin-2-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 864612
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(N2CC(N(Cc3cocc3)CC2)CCO)nc(cc(n1)C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccoc1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C17H24N4O2/c1-13-9-14(2)19-17(18-13)21-6-5-20(16(11-21)3-7-22)10-15-4-8-23-12-15/h4,8-9,12,16,22H,3,5-7,10-11H2,1-2H3
• InChIKey: LIJDMJAOSWAERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4,6-dimethylpyrimidin-2-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4,6-dimethylpyrimidin-2-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(4,6-dimethyl-2-pyrimidinyl)-1-(3-furylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3822135
• LogD (pH = 7.4): 1.0613037
• Log P: 1.2407687
• Molar Refractivity: 90.2839 cm^3
• Polarizability: 33.97683 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -1.68
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5