N-[3-(diethylamino)propyl]-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 208655
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCCN(CC)CC
• Canonical SMILES: CCN(CCCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2)CC
• InChI: InChI=1S/C26H30N4O/c1-4-30(5-2)16-8-15-27-26(31)23-17-21-20-9-6-7-10-22(20)28-25(21)24(29-23)19-13-11-18(3)12-14-19/h6-7,9-14,17,28H,4-5,8,15-16H2,1-3H3,(H,27,31)
• InChIKey: QCFFHXKOLKCDBV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264565
• PubChem CID: 5578181

理论计算性质

• Acid pKa: 12.401302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2296759
• LogD (pH = 7.4): 2.2680445
• Log P: 4.672097
• 摩尔折射率: 127.1055 cm^3
• 极化性: 52.32139 Å^3
• 极化表面积: 61.02 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