2-(methylsulfanyl)-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 653749
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c1(ncc(CN2CCN(Cc3cnccc3)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C16H21N5S/c1-22-16-18-10-15(11-19-16)13-21-7-5-20(6-8-21)12-14-3-2-4-17-9-14/h2-4,9-11H,5-8,12-13H2,1H3
• InChIKey: JOLWXFIMFAWCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(methylthio)-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14544839
• LogD (pH = 7.4): 1.3989217
• Log P: 1.6520556
• 摩尔折射率: 92.4757 cm^3
• 极化性: 35.522545 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: 0.5
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5