2-{4-[1-(pyrimidin-2-yl)piperidin-4-yl]piperazin-1-yl}pyrazine

• ChemBase编号: 433167
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(N2CCC(N3CCN(c4nccnc4)CC3)CC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCC(CC1)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C17H23N7/c1-4-20-17(21-5-1)24-8-2-15(3-9-24)22-10-12-23(13-11-22)16-14-18-6-7-19-16/h1,4-7,14-15H,2-3,8-13H2
• InChIKey: LQMRQPHGEXWDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyrimidin-2-yl)piperidin-4-yl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[1-(pyrimidin-2-yl)piperidin-4-yl]piperazin-1-yl}pyrazine
• 别名: 2-[4-(4-pyrazin-2-ylpiperazin-1-yl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.362104
• LogD (pH = 7.4): 0.3257321
• Log P: 0.76072395
• 摩尔折射率: 95.0963 cm^3
• 极化性: 35.265495 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.97
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3