2-ethyl-4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 480917
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: N1(c2cnccc2)CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C16H21N5/c1-2-16-18-7-5-14(19-16)13-20-8-10-21(11-9-20)15-4-3-6-17-12-15/h3-7,12H,2,8-11,13H2,1H3
• InChIKey: MPBPLBKUMJHQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-[(4-pyridin-3-ylpiperazin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99534047
• LogD (pH = 7.4): 1.8569192
• Log P: 1.8846229
• 摩尔折射率: 84.3858 cm^3
• 极化性: 31.984438 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: 0.5
• LOG S: -0.69
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4