2-[1-(furan-2-ylmethyl)-4-(5-methylpyrimidin-2-yl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 501777
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c1(N2CC(N(Cc3occc3)CC2)CCO)ncc(cn1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)c1ncc(cn1)C
• InChI: InChI=1S/C16H22N4O2/c1-13-9-17-16(18-10-13)20-6-5-19(14(11-20)4-7-21)12-15-3-2-8-22-15/h2-3,8-10,14,21H,4-7,11-12H2,1H3
• InChIKey: NUZUFGHKOMYJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.92172
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26027036
• LogD (pH = 7.4): 1.2109133
• Log P: 1.4114509
• Molar Refractivity: 86.0196 cm^3
• Polarizability: 32.217407 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: 1.61
• LOG S: -1.77
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 5