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

• ChemBase编号: 645264
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(5,6-dimethylpyrimidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(5,6-dimethylpyrimidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(5,6-dimethyl-4-pyrimidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.921722
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.18283178
• LogD (pH = 7.4): 1.8927243
• Log P: 2.0829034
• 摩尔折射率: 111.5141 cm^3
• 极化性: 42.14059 Å^3

Provided by Chembridge

• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.38