5-chloro-2-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 387818
• 分子式: C16H20ClN5
• 平均质量: 317.8165
• 单一同位素质量: 317.14072335
• SMILES: c1(N2CCN(Cc3ncc(cc3)CC)CC2)ncc(cn1)Cl
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1ncc(cn1)Cl
• InChI: InChI=1S/C16H20ClN5/c1-2-13-3-4-15(18-9-13)12-21-5-7-22(8-6-21)16-19-10-14(17)11-20-16/h3-4,9-11H,2,5-8,12H2,1H3
• InChIKey: WVHTUOSVAMFKRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.143725
• LogD (pH = 7.4): 2.813074
• Log P: 2.8339922
• 摩尔折射率: 89.5275 cm^3
• 极化性: 33.871433 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: 1.88
• LOG S: -0.81
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4