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

• ChemBase编号: 855840
• 分子式: C14H24N4S
• 平均质量: 280.43216
• 单一同位素质量: 280.17216779
• SMILES: n1c(nccc1CN1CCN(CC1)CCSC)CC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccnc(n1)CC
• InChI: InChI=1S/C14H24N4S/c1-3-14-15-5-4-13(16-14)12-18-8-6-17(7-9-18)10-11-19-2/h4-5H,3,6-12H2,1-2H3
• InChIKey: BSRDPDNZKHQMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-ethyl-4-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-ethyl-4-({4-[2-(methylthio)ethyl]piperazin-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): -0.60873127
• LogD (pH = 7.4): 1.1662464
• Log P: 1.8678739
• 摩尔折射率: 83.1701 cm^3
• 极化性: 32.263847 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -0.28
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6