2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(5,6-dimethylpyrimidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 645264
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(N2CC(N(Cc3cc(cc(c3)OC)OC)CC2)CCO)c(c(ncn1)C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)c1ncnc(c1C)C
• InChI: InChI=1S/C21H30N4O3/c1-15-16(2)22-14-23-21(15)25-7-6-24(18(13-25)5-8-26)12-17-9-19(27-3)11-20(10-17)28-4/h9-11,14,18,26H,5-8,12-13H2,1-4H3
• InChIKey: ZXUDFGIJOLZVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(5,6-dimethylpyrimidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(5,6-dimethylpyrimidin-4-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(3,5-dimethoxybenzyl)-4-(5,6-dimethyl-4-pyrimidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.921722
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.18283178
• LogD (pH = 7.4): 1.8927243
• Log P: 2.0829034
• Molar Refractivity: 111.5141 cm^3
• Polarizability: 42.14059 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 1.61
• LOG S: -2.38