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

• ChemBase编号: 345758
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cnc(nc2)SC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cnc(nc1)SC
• InChI: InChI=1S/C21H30N4O2S/c1-3-27-20-7-5-4-6-18(20)15-25-10-9-24(16-19(25)8-11-26)14-17-12-22-21(28-2)23-13-17/h4-7,12-13,19,26H,3,8-11,14-16H2,1-2H3
• InChIKey: BSBBTILVHWMMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-ethoxybenzyl)-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): 0.50377417
• LogD (pH = 7.4): 2.1425397
• Log P: 2.4984896
• 摩尔折射率: 116.6723 cm^3
• 极化性: 45.080406 Å^3
• 极化表面积: 61.72 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: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -1.16
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6