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

• ChemBase编号: 224339
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(=C(C(=O)C1=O)NCCCN(C)C)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CN(CCCNC1=C(C(=O)C1=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H24N4O2/c1-23(2)11-5-9-20-16-17(19(25)18(16)24)21-10-8-13-12-22-15-7-4-3-6-14(13)15/h3-4,6-7,12,20-22H,5,8-11H2,1-2H3
• InChIKey: HXUNIMRLKGVWJX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280249
• PubChem CID: 51052305

理论计算性质

• Acid pKa: 17.163124
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.174939
• LogD (pH = 7.4): 0.59666747
• Log P: 1.5452608
• 摩尔折射率: 100.998 cm^3
• 极化性: 38.68694 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 9
• 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