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

• ChemBase编号: 199231
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: c12[nH]c3c(c1ncnc2N(CCc1cc(c(cc1)OC)OC)C)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCN(c1ncnc2c1[nH]c1c2cc(c(c1)OC)OC)C
• InChI: InChI=1S/C23H26N4O4/c1-27(9-8-14-6-7-17(28-2)18(10-14)29-3)23-22-21(24-13-25-23)15-11-19(30-4)20(31-5)12-16(15)26-22/h6-7,10-13,26H,8-9H2,1-5H3
• InChIKey: RWMAEIZTBGWLHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255141
• PubChem CID: 1754712

理论计算性质

• Acid pKa: 12.353382
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6169047
• LogD (pH = 7.4): 3.6378975
• Log P: 3.6381762
• 摩尔折射率: 119.727 cm^3
• 极化性: 47.513348 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 8
• 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