N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]ethanediamide

• ChemBase编号: 220892
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H15N5O4/c22-13-12(8-19-16(25)21-13)20-15(24)14(23)17-6-5-9-7-18-11-4-2-1-3-10(9)11/h1-4,7-8,18H,5-6H2,(H,17,23)(H,20,24)(H2,19,21,22,25)
• InChIKey: BRFKINUJOAZUCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]ethanediamide
• IUPAC传统名: N-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]ethanediamide

登记号

• PubChem SID: 164276802
• PubChem CID: 42506978

理论计算性质

• Acid pKa: 9.002644
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): -0.43236065
• LogD (pH = 7.4): -0.4428095
• Log P: -0.43222573
• 摩尔折射率: 88.0059 cm^3
• 极化性: 34.170498 Å^3
• 极化表面积: 132.19 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