1-ethyl-2-{[1-(4-methoxy-2,3-dimethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole

• ChemBase编号: 733544
• 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)CCN(C2c1c(c(c(cc1)OC)C)C)Cc1n(ccn1)CC
• Canonical SMILES: COc1ccc(c(c1C)C)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccn1CC
• InChI: InChI=1S/C26H30N4O/c1-5-29-15-13-27-24(29)16-30-14-12-21-20-8-6-7-9-22(20)28-25(21)26(30)19-10-11-23(31-4)18(3)17(19)2/h6-11,13,15,26,28H,5,12,14,16H2,1-4H3
• InChIKey: JKPZQWYEPRIOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-{[1-(4-methoxy-2,3-dimethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-ethyl-2-{[1-(4-methoxy-2,3-dimethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}imidazole
• 别名: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(4-methoxy-2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.268857
• LogD (pH = 7.4): 4.865855
• Log P: 4.8863597
• 摩尔折射率: 126.2424 cm^3
• 极化性: 49.31748 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.37
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3