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

• ChemBase编号: 846579
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: N1(c2ccncc2)CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C15H19N5S/c1-21-15-17-10-13(11-18-15)12-19-6-8-20(9-7-19)14-2-4-16-5-3-14/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: NAIORIPUGCXUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(methylthio)-5-[(4-pyridin-4-ylpiperazin-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): 4.5583924E-4
• LogD (pH = 7.4): 0.952783
• Log P: 1.8187027
• 摩尔折射率: 88.3616 cm^3
• 极化性: 33.288795 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.34
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4