3-{[2-(1H-indol-3-yl)ethyl]amino}-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

• ChemBase编号: 224308
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C1(=C(C(=O)C1=O)NCCc1c[nH]c2c1cccc2)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1=C(C(=O)C1=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c1-22-8-10-23(11-9-22)17-16(18(24)19(17)25)20-7-6-13-12-21-15-5-3-2-4-14(13)15/h2-5,12,20-21H,6-11H2,1H3
• InChIKey: ABWFYVNZVOLCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1H-indol-3-yl)ethyl]amino}-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
• IUPAC传统名: 3-{[2-(1H-indol-3-yl)ethyl]amino}-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

登记号

• PubChem SID: 164280218
• PubChem CID: 51052282

理论计算性质

• Acid pKa: 17.163124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.72235113
• LogD (pH = 7.4): 1.6529135
• Log P: 1.696824
• 摩尔折射率: 99.4583 cm^3
• 极化性: 37.954536 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds