2-{1,3-dimethyl-2,4,6-trioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 219077
• 分子式: C21H23N5O5
• 平均质量: 425.43782
• 单一同位素质量: 425.16991886
• SMILES: c12c(c(=O)n(c(=O)n1C)C)C(C(=O)N2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CC1C(=O)Nc3c1c(=O)n(c(=O)n3C)C)c[nH]2
• InChI: InChI=1S/C21H23N5O5/c1-25-18-17(20(29)26(2)21(25)30)14(19(28)24-18)9-16(27)22-7-6-11-10-23-15-5-4-12(31-3)8-13(11)15/h4-5,8,10,14,23H,6-7,9H2,1-3H3,(H,22,27)(H,24,28)
• InChIKey: YFONQKRGDFFJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,3-dimethyl-2,4,6-trioxo-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1,3-dimethyl-2,4,6-trioxo-5H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164274987
• PubChem CID: 16408997

理论计算性质

• Acid pKa: 8.25532
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.30955315
• LogD (pH = 7.4): -0.36504164
• Log P: -0.30879682
• 摩尔折射率: 120.5994 cm^3
• 极化性: 43.326485 Å^3
• 极化表面积: 123.84 Å^2
• 可自由旋转的化学键: 6
• 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