2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 335672
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: n1(c(CN2CC(N(Cc3c(c(c(cc3)OC)C)C)CC2)CCO)ccc1)c1ncccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C25H33N5O2/c1-19-20(2)24(32-3)8-7-21(19)16-29-14-13-28(17-22(29)9-15-31)18-23-6-4-12-30(23)25-26-10-5-11-27-25/h4-8,10-12,22,31H,9,13-18H2,1-3H3
• InChIKey: RKEDTVFJAZZGGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7187623
• LogD (pH = 7.4): 2.4918172
• Log P: 3.421827
• 摩尔折射率: 138.8771 cm^3
• 极化性: 49.17159 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.38
• LOG S: -2.65
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7