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

• ChemBase编号: 495652
• 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(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C16H20ClN5/c1-2-15-18-9-13(10-19-15)12-21-5-7-22(8-6-21)16-4-3-14(17)11-20-16/h3-4,9-11H,2,5-8,12H2,1H3
• InChIKey: ASVJMAGXPKJKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-ethylpyrimidine
• IUPAC传统名: 5-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-ethylpyrimidine
• 别名: 5-{[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): 1.7931782
• LogD (pH = 7.4): 2.8538144
• Log P: 2.9160757
• 摩尔折射率: 90.0263 cm^3
• 极化性: 33.854076 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