3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 194674
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)ncn(c2=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1cnc2c(c1=O)[nH]c1c2cc(c(c1)OC)OC
• InChI: InChI=1S/C22H23N3O5/c1-27-16-6-5-13(9-17(16)28-2)7-8-25-12-23-20-14-10-18(29-3)19(30-4)11-15(14)24-21(20)22(25)26/h5-6,9-12,24H,7-8H2,1-4H3
• InChIKey: OHUAOVMAONSVMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164250584
• PubChem CID: 1748336

理论计算性质

• Acid pKa: 11.302083
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3492992
• LogD (pH = 7.4): 2.3495784
• Log P: 2.34963
• 摩尔折射率: 113.9805 cm^3
• 极化性: 43.54875 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7
• 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