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

• ChemBase编号: 618360
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1c([nH]c2c1cc(C)cc2)C(=O)O)C
• InChI: InChI=1S/C21H25N5O2/c1-13-4-5-18-16(10-13)17(19(24-18)21(27)28)12-25-6-8-26(9-7-25)20-15(3)22-11-14(2)23-20/h4-5,10-11,24H,6-9,12H2,1-3H3,(H,27,28)
• InChIKey: GHDMDYIJZBWQMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.46239656
• 摩尔折射率: 109.5934 cm^3
• 极化性: 42.101746 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.2096863
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46136138
• LogD (pH = 7.4): -0.5338599

Provided by Chembridge

• Log P: 3.28
• LOG S: -4.77
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2