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

• ChemBase编号: 207996
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c12c(ncn(c2=O)CCc2cc(c(cc2)OC)OC)c2c([nH]1)ccc(c2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H23N3O4/c1-4-29-15-6-7-17-16(12-15)20-21(24-17)22(26)25(13-23-20)10-9-14-5-8-18(27-2)19(11-14)28-3/h5-8,11-13,24H,4,9-10H2,1-3H3
• InChIKey: XYLKOKIOUQJVQS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263906
• PubChem CID: 1782130

理论计算性质

• Acid pKa: 11.314802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8636372
• LogD (pH = 7.4): 2.864057
• Log P: 2.8641095
• 摩尔折射率: 112.2659 cm^3
• 极化性: 42.86529 Å^3
• 极化表面积: 76.15 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