2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-5-fluoro-3-methyl-1H-indole

• ChemBase编号: 824942
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C20H24FN5/c1-13-11-22-15(3)20(23-13)26-8-6-25(7-9-26)12-19-14(2)17-10-16(21)4-5-18(17)24-19/h4-5,10-11,24H,6-9,12H2,1-3H3
• InChIKey: NWTWBLUIZIBHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-5-fluoro-3-methyl-1H-indole
• IUPAC传统名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-5-fluoro-3-methyl-1H-indole
• 别名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-5-fluoro-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.810812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.041234
• LogD (pH = 7.4): 2.5346315
• Log P: 2.7496219
• 摩尔折射率: 102.5536 cm^3
• 极化性: 39.418053 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.54
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3