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

• ChemBase编号: 636277
• 分子式: C16H20ClN5S
• 平均质量: 349.8815
• 单一同位素质量: 349.11279435
• SMILES: N1(c2ncccc2Cl)CCN(Cc2cnc(nc2)SCC)CC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C16H20ClN5S/c1-2-23-16-19-10-13(11-20-16)12-21-6-8-22(9-7-21)15-14(17)4-3-5-18-15/h3-5,10-11H,2,6-9,12H2,1H3
• InChIKey: FNMKHLMOUFUJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-(ethylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-(ethylsulfanyl)pyrimidine
• 别名: 5-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-(ethylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8839502
• LogD (pH = 7.4): 3.262545
• Log P: 3.2702348
• 摩尔折射率: 98.2777 cm^3
• 极化性: 37.02542 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: 2.91
• LOG S: -3.23
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5