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

• ChemBase编号: 740828
• 分子式: C16H20N4S
• 平均质量: 300.4218
• 单一同位素质量: 300.14086766
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C16H20N4S/c1-21-16-18-9-13(10-19-16)12-20-8-3-2-6-15(20)14-5-4-7-17-11-14/h4-5,7,9-11,15H,2-3,6,8,12H2,1H3
• InChIKey: DGNUFCOPPFFHAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2006555
• LogD (pH = 7.4): 2.5680974
• Log P: 2.7150693
• 摩尔折射率: 88.2378 cm^3
• 极化性: 33.99687 Å^3
• 极化表面积: 41.91 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: 1.49
• LOG S: -0.36
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4