2-(5-fluoro-2-methoxyphenyl)-6-(4-methylpiperazine-1-carbonyl)pyrazine

• ChemBase编号: 668005
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(nc(c2c(ccc(c2)F)OC)cnc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1c1cncc(n1)C(=O)N1CCN(CC1)C)F
• InChI: InChI=1S/C17H19FN4O2/c1-21-5-7-22(8-6-21)17(23)15-11-19-10-14(20-15)13-9-12(18)3-4-16(13)24-2/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: QSQYRQNFJGEUBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-6-(4-methylpiperazine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(5-fluoro-2-methoxyphenyl)-6-(4-methylpiperazine-1-carbonyl)pyrazine
• 别名: 2-(5-fluoro-2-methoxyphenyl)-6-[(4-methylpiperazin-1-yl)carbonyl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.03728605
• LogD (pH = 7.4): 1.024162
• Log P: 1.0869696
• 摩尔折射率: 87.7379 cm^3
• 极化性: 34.519943 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.16
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3