1-(2,5-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 208757
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCN(C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCN(C)C)OC
• InChI: InChI=1S/C25H28N4O3/c1-29(2)13-7-12-26-25(30)21-15-18-17-8-5-6-9-20(17)27-23(18)24(28-21)19-14-16(31-3)10-11-22(19)32-4/h5-6,8-11,14-15,27H,7,12-13H2,1-4H3,(H,26,30)
• InChIKey: QPCOCELONKQNMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164264667
• PubChem CID: 5578226

理论计算性质

• Acid pKa: 12.165258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19413315
• LogD (pH = 7.4): 1.2370651
• Log P: 3.1297174
• 摩尔折射率: 125.4935 cm^3
• 极化性: 51.7958 Å^3
• 极化表面积: 79.48 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