2-{4-[(2-methylpyridin-3-yl)methyl]piperazin-1-yl}pyrazine

• ChemBase编号: 832236
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: N1(c2nccnc2)CCN(Cc2c(nccc2)C)CC1
• Canonical SMILES: Cc1ncccc1CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C15H19N5/c1-13-14(3-2-4-17-13)12-19-7-9-20(10-8-19)15-11-16-5-6-18-15/h2-6,11H,7-10,12H2,1H3
• InChIKey: OPWGIQNINKHYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methylpyridin-3-yl)methyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[(2-methylpyridin-3-yl)methyl]piperazin-1-yl}pyrazine
• 别名: 2-{4-[(2-methyl-3-pyridinyl)methyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9825707
• LogD (pH = 7.4): 0.5126196
• Log P: 0.7256928
• 摩尔折射率: 79.5836 cm^3
• 极化性: 30.137716 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: 0.55
• LOG S: -1.57
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3