5-({[2-(1H-indol-3-yl)ethyl]amino}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

• ChemBase编号: 192160
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1(C(=O)N(C(=O)C(=CNCCc2c[nH]c3c2cccc3)C1=O)C)C
• Canonical SMILES: O=C1N(C)C(=O)C(=CNCCc2c[nH]c3c2cccc3)C(=O)N1C
• InChI: InChI=1S/C17H18N4O3/c1-20-15(22)13(16(23)21(2)17(20)24)10-18-8-7-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,18-19H,7-8H2,1-2H3
• InChIKey: PMXIZMZMEHKCGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(1H-indol-3-yl)ethyl]amino}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-({[2-(1H-indol-3-yl)ethyl]amino}methylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164248070
• PubChem CID: 5310780

理论计算性质

• Acid pKa: 17.163391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.94448364
• LogD (pH = 7.4): 0.9444998
• Log P: 0.9445
• 摩尔折射率: 89.01 cm^3
• 极化性: 34.68328 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds