2-[4-(2,6-dimethoxypyrimidin-4-yl)-1-methylpiperazin-2-yl]ethan-1-ol

• ChemBase ID: 559022
• Molecular Formular: C13H22N4O3
• Molecular Mass: 282.33878
• Monoisotopic Mass: 282.16919058
• SMILES: n1c(N2CC(N(CC2)C)CCO)cc(nc1OC)OC
• Canonical SMILES: OCCC1CN(CCN1C)c1cc(OC)nc(n1)OC
• InChI: InChI=1S/C13H22N4O3/c1-16-5-6-17(9-10(16)4-7-18)11-8-12(19-2)15-13(14-11)20-3/h8,10,18H,4-7,9H2,1-3H3
• InChIKey: MVKMVUSETQUJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,6-dimethoxypyrimidin-4-yl)-1-methylpiperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2,6-dimethoxypyrimidin-4-yl)-1-methylpiperazin-2-yl]ethanol
• Synonyms: 2-[4-(2,6-dimethoxy-4-pyrimidinyl)-1-methyl-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921757
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8413339
• LogD (pH = 7.4): 0.7193129
• Log P: 0.98688227
• Molar Refractivity: 77.5283 cm^3
• Polarizability: 29.072666 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -1.26
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 5