2-(ethylsulfanyl)-5-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 517916
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: N1(Cc2cnc(nc2)SCC)C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1Cc1cnc(nc1)SCC
• InChI: InChI=1S/C15H25N3OS/c1-3-20-15-16-10-13(11-17-15)12-18-8-5-4-6-14(18)7-9-19-2/h10-11,14H,3-9,12H2,1-2H3
• InChIKey: IPSNKOFKEJBSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(ethylthio)-5-{[2-(2-methoxyethyl)piperidin-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): -0.0048077446
• LogD (pH = 7.4): 1.7606708
• Log P: 2.4742827
• 摩尔折射率: 86.4888 cm^3
• 极化性: 33.35806 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.08
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7