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

• ChemBase编号: 401642
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cnc(nc1)SC
• InChI: InChI=1S/C21H30N4O2S/c1-16-10-17(4-5-20(16)27-2)14-25-8-7-24(15-19(25)6-9-26)13-18-11-22-21(28-3)23-12-18/h4-5,10-12,19,26H,6-9,13-15H2,1-3H3
• InChIKey: VCPJLXVWXYVIRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(4-methoxy-3-methylbenzyl)-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): 0.37122083
• LogD (pH = 7.4): 2.1036792
• Log P: 2.655103
• 摩尔折射率: 116.9649 cm^3
• 极化性: 45.003662 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: 2.94
• LOG S: -1.78
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6