2-[1-(furan-2-ylmethyl)-4-[4-(propan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 762879
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c1(N2CC(N(Cc3occc3)CC2)CCO)nc(ccn1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)c1nccc(n1)C(C)C
• InChI: InChI=1S/C18H26N4O2/c1-14(2)17-5-7-19-18(20-17)22-9-8-21(15(12-22)6-10-23)13-16-4-3-11-24-16/h3-5,7,11,14-15,23H,6,8-10,12-13H2,1-2H3
• InChIKey: MRXLZHRIPCXRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.92172
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6276656
• LogD (pH = 7.4): 2.0825503
• Log P: 2.2729218
• Molar Refractivity: 94.7713 cm^3
• Polarizability: 35.892162 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -2.77
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 6