2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 704122
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(c2cc(ncn2)OC)CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)c1ncnc(c1)OC
• InChI: InChI=1S/C21H30N4O3/c1-15-16(2)19(27-3)6-5-17(15)12-24-8-9-25(13-18(24)7-10-26)20-11-21(28-4)23-14-22-20/h5-6,11,14,18,26H,7-10,12-13H2,1-4H3
• InChIKey: YZOAQOMLWUJZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-4-(6-methoxy-4-pyrimidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.86600417
• LogD (pH = 7.4): 2.58963
• Log P: 3.059412
• 摩尔折射率: 112.2773 cm^3
• 极化性: 42.144287 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.25
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 7