2-methoxy-3-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyrazine

• ChemBase编号: 695943
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(N2CCN(c3ncccc3C)CC2)c(nccn1)OC
• Canonical SMILES: COc1nccnc1N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C15H19N5O/c1-12-4-3-5-16-13(12)19-8-10-20(11-9-19)14-15(21-2)18-7-6-17-14/h3-7H,8-11H2,1-2H3
• InChIKey: MIXLVCHQFMWZJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1464262
• LogD (pH = 7.4): 2.190563
• Log P: 2.305635
• 摩尔折射率: 83.0094 cm^3
• 极化性: 30.443659 Å^3
• 极化表面积: 54.38 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: 2.52
• LOG S: -3.43
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3