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

• ChemBase编号: 209328
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(ncn(c1=O)CCc1cc(c(cc1)OC)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1cc(ccc1OC)CCn1cnc2c(c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C20H19N3O3/c1-25-16-8-7-13(11-17(16)26-2)9-10-23-12-21-18-14-5-3-4-6-15(14)22-19(18)20(23)24/h3-8,11-12,22H,9-10H2,1-2H3
• InChIKey: SDUVIRBYUNAUED-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265238
• PubChem CID: 1786226

理论计算性质

• Acid pKa: 11.067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6643987
• LogD (pH = 7.4): 2.6648836
• Log P: 2.6649728
• 摩尔折射率: 101.0541 cm^3
• 极化性: 38.5083 Å^3
• 极化表面积: 66.92 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