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

• ChemBase编号: 598348
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(Oc2c(CN3CCN(CC3)C)cccc2)c(nccn1)OC
• Canonical SMILES: COc1nccnc1Oc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C17H22N4O2/c1-20-9-11-21(12-10-20)13-14-5-3-4-6-15(14)23-17-16(22-2)18-7-8-19-17/h3-8H,9-13H2,1-2H3
• InChIKey: UPAVHFXGZFQVLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.647476
• LogD (pH = 7.4): 1.1207343
• Log P: 1.8579483
• 摩尔折射率: 89.668 cm^3
• 极化性: 34.76126 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.34
• LOG S: -0.78
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5