2,5-dimethyl-3-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyrazine

• ChemBase编号: 864646
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nc(cnc1C)C)Oc1c(CN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1nc(C)cnc1C
• InChI: InChI=1S/C18H24N4O/c1-14-12-19-15(2)18(20-14)23-17-7-5-4-6-16(17)13-22-10-8-21(3)9-11-22/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: QJNZFSBUPDXIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyrazine
• 别名: 2,5-dimethyl-3-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.83874875
• LogD (pH = 7.4): 0.93096715
• Log P: 1.6839024
• 摩尔折射率: 92.0743 cm^3
• 极化性: 35.77539 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.7
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4