N-(1H-indol-6-yl)-3-(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanamide

• ChemBase编号: 226169
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c12c(c(=O)[nH]c(=O)n1C)[nH]c(n2)CCC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]cc2)CCc1[nH]c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C17H16N6O3/c1-23-15-14(16(25)22-17(23)26)20-12(21-15)4-5-13(24)19-10-3-2-9-6-7-18-11(9)8-10/h2-3,6-8,18H,4-5H2,1H3,(H,19,24)(H,20,21)(H,22,25,26)
• InChIKey: ZBXIPNISQAETPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-6-yl)-3-(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanamide
• IUPAC传统名: N-(1H-indol-6-yl)-3-(3-methyl-2,6-dioxo-1,7-dihydropurin-8-yl)propanamide

登记号

• PubChem SID: 164282079
• PubChem CID: 71692137

理论计算性质

• Acid pKa: 7.4419565
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.48366478
• LogD (pH = 7.4): 0.25312483
• Log P: 0.48799366
• 摩尔折射率: 94.7356 cm^3
• 极化性: 35.68693 Å^3
• 极化表面积: 122.98 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: Derivatives & analogs of Natural Compounds