8-methoxy-3-(2-methoxyphenyl)-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione

• ChemBase编号: 192657
• 分子式: C18H15N3O4
• 平均质量: 337.3294
• 单一同位素质量: 337.10625598
• SMILES: c12c(=O)n(c(=O)[nH]c1c1c([nH]2)ccc(c1)OC)c1c(OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1[nH]c(=O)n(c(=O)c1[nH]2)c1ccccc1OC
• InChI: InChI=1S/C18H15N3O4/c1-24-10-7-8-12-11(9-10)15-16(19-12)17(22)21(18(23)20-15)13-5-3-4-6-14(13)25-2/h3-9,19H,1-2H3,(H,20,23)
• InChIKey: PNWAXCAEJJVYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-3-(2-methoxyphenyl)-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione
• IUPAC传统名: 8-methoxy-3-(2-methoxyphenyl)-1H,5H-pyrimido[5,4-b]indole-2,4-dione

登记号

• PubChem SID: 164248567
• PubChem CID: 906259

理论计算性质

• Acid pKa: 9.845864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3319845
• LogD (pH = 7.4): 2.3305569
• Log P: 2.3320026
• 摩尔折射率: 92.3408 cm^3
• 极化性: 35.491955 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 2
• 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