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

• ChemBase编号: 347222
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cnc(nc1)SC
• InChI: InChI=1S/C21H30N4O3S/c1-27-19-8-16(9-20(10-19)28-2)14-25-6-5-24(15-18(25)4-7-26)13-17-11-22-21(29-3)23-12-17/h8-12,18,26H,4-7,13-15H2,1-3H3
• InChIKey: GOPCLCOFNWQLRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.10856469
• LogD (pH = 7.4): 1.6930159
• Log P: 1.9840103
• 摩尔折射率: 118.3869 cm^3
• 极化性: 45.75669 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.53
• LOG S: -1.19
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 6