5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 437915
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(N2CCN(Cc3cnc(nc3)c3ncccc3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H23N7/c1-2-17-11-19(25-15-24-17)27-9-7-26(8-10-27)14-16-12-22-20(23-13-16)18-5-3-4-6-21-18/h3-6,11-13,15H,2,7-10,14H2,1H3
• InChIKey: KEKJYLILUNJGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1812735
• LogD (pH = 7.4): 2.661958
• Log P: 2.7693408
• 摩尔折射率: 116.892 cm^3
• 极化性: 40.47726 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.76
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5