6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyrazine-2-carboxamide

• ChemBase编号: 316550
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc(Oc2c(CN3CCN(CC3)C)cccc2)cnc1)C(=O)N
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1cncc(n1)C(=O)N
• InChI: InChI=1S/C17H21N5O2/c1-21-6-8-22(9-7-21)12-13-4-2-3-5-15(13)24-16-11-19-10-14(20-16)17(18)23/h2-5,10-11H,6-9,12H2,1H3,(H2,18,23)
• InChIKey: IUIIWELYLFODAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyrazine-2-carboxamide
• IUPAC传统名: 6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyrazine-2-carboxamide
• 别名: 6-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.803603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8568952
• LogD (pH = 7.4): -0.087867565
• Log P: 0.6576526
• 摩尔折射率: 91.5977 cm^3
• 极化性: 35.083153 Å^3
• 极化表面积: 84.58 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: 1
• Log P: 0.68
• LOG S: -2.17
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5