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

• ChemBase编号: 207845
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(ncn(c2=O)CCc2cc(c(cc2)OC)OC)c2c(n1C)cccc2
• Canonical SMILES: COc1cc(ccc1OC)CCn1cnc2c(c1=O)n(C)c1c2cccc1
• InChI: InChI=1S/C21H21N3O3/c1-23-16-7-5-4-6-15(16)19-20(23)21(25)24(13-22-19)11-10-14-8-9-17(26-2)18(12-14)27-3/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: RVEMNTVBKLAZQK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263755
• PubChem CID: 1781534

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.88822
• LogD (pH = 7.4): 2.8886435
• Log P: 2.8886487
• 摩尔折射率: 105.9508 cm^3
• 极化性: 40.269825 Å^3
• 极化表面积: 56.06 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