methyl 2-{7,8-dimethoxy-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetate

• ChemBase编号: 208313
• 分子式: C15H15N3O5
• 平均质量: 317.2967
• 单一同位素质量: 317.1011706
• SMILES: c12c(c3c([nH]2)cc(c(c3)OC)OC)ncn(c1=O)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cnc2c(c1=O)[nH]c1c2cc(c(c1)OC)OC
• InChI: InChI=1S/C15H15N3O5/c1-21-10-4-8-9(5-11(10)22-2)17-14-13(8)16-7-18(15(14)20)6-12(19)23-3/h4-5,7,17H,6H2,1-3H3
• InChIKey: HDIVDYTYDWQVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{7,8-dimethoxy-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetate
• IUPAC传统名: methyl 2-{7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl}acetate

登记号

• PubChem SID: 164264223
• PubChem CID: 1783446

理论计算性质

• Acid pKa: 11.285047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2756747
• LogD (pH = 7.4): 0.27566564
• Log P: 0.2757158
• 摩尔折射率: 82.5402 cm^3
• 极化性: 31.574938 Å^3
• 极化表面积: 93.22 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