7-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1H-indole

• ChemBase编号: 823032
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(N2CCN(Cc3c4[nH]ccc4ccc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1cccc2c1[nH]cc2)C
• InChI: InChI=1S/C19H23N5/c1-14-12-21-15(2)19(22-14)24-10-8-23(9-11-24)13-17-5-3-4-16-6-7-20-18(16)17/h3-7,12,20H,8-11,13H2,1-2H3
• InChIKey: AJPPWGFZVWZBNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1H-indole
• IUPAC传统名: 7-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1H-indole
• 别名: 7-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.126268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26598498
• LogD (pH = 7.4): 1.4948058
• Log P: 2.1734974
• 摩尔折射率: 97.4185 cm^3
• 极化性: 38.043537 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: 2.65
• LOG S: -2.8
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3