2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 445230
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cnc(nc2)SC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cnc(nc1)SC
• InChI: InChI=1S/C22H32N4O2S/c1-16-17(2)21(28-3)6-5-19(16)14-26-9-8-25(15-20(26)7-10-27)13-18-11-23-22(29-4)24-12-18/h5-6,11-12,20,27H,7-10,13-15H2,1-4H3
• InChIKey: MNKJQUGDQCWATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(4-methoxy-2,3-dimethylbenzyl)-4-{[2-(methylthio)-5-pyrimidinyl]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): 0.6712902
• LogD (pH = 7.4): 2.4386756
• Log P: 3.1685245
• 摩尔折射率: 122.0061 cm^3
• 极化性: 46.76875 Å^3
• 极化表面积: 61.72 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: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -1.91
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6