4-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-ethylpyrimidine

• ChemBase编号: 608554
• 分子式: C16H20ClN5
• 平均质量: 317.8165
• 单一同位素质量: 317.14072335
• SMILES: N1(c2ncc(cc2)Cl)CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C16H20ClN5/c1-2-15-18-6-5-14(20-15)12-21-7-9-22(10-8-21)16-4-3-13(17)11-19-16/h3-6,11H,2,7-10,12H2,1H3
• InChIKey: JBWUXGILMGVLAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4690719
• LogD (pH = 7.4): 3.0589583
• Log P: 3.0751863
• 摩尔折射率: 89.5041 cm^3
• 极化性: 33.854633 Å^3
• 极化表面积: 45.15 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: 1.63
• LOG S: -1.9
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4