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

• ChemBase编号: 862600
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: N1(c2cnccc2)CCN(Cc2cnc(nc2)SCC)CC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C16H21N5S/c1-2-22-16-18-10-14(11-19-16)13-20-6-8-21(9-7-20)15-4-3-5-17-12-15/h3-5,10-12H,2,6-9,13H2,1H3
• InChIKey: NWANMRWPKZHHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(ethylthio)-5-[(4-pyridin-3-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): 1.0239277
• LogD (pH = 7.4): 2.0317028
• Log P: 2.0717328
• 摩尔折射率: 93.1594 cm^3
• 极化性: 35.136322 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.82
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5