2,5-dimethyl-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrazine

• ChemBase编号: 621407
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(N2CCN(Cc3ccncc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C16H21N5/c1-13-11-18-14(2)16(19-13)21-9-7-20(8-10-21)12-15-3-5-17-6-4-15/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: JJFAOTYAGIRCBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2,5-dimethyl-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrazine
• 别名: 2,5-dimethyl-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6808783
• LogD (pH = 7.4): 0.7034229
• Log P: 0.85706294
• 摩尔折射率: 84.1751 cm^3
• 极化性: 31.903364 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -0.02
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3