5-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-ethyl-4-methyl-1H-imidazole

• ChemBase编号: 558593
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1[nH]c(nc1C)CC
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(C1c1cccc(c1OC)OC)[nH]c1c2cccc1)C
• InChI: InChI=1S/C26H30N4O2/c1-5-23-27-16(2)21(28-23)15-30-14-13-18-17-9-6-7-11-20(17)29-24(18)25(30)19-10-8-12-22(31-3)26(19)32-4/h6-12,25,29H,5,13-15H2,1-4H3,(H,27,28)
• InChIKey: LKVRYXSFVFMXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-ethyl-4-methyl-1H-imidazole
• IUPAC传统名: 4-{[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-ethyl-5-methyl-3H-imidazole
• 别名: 1-(2,3-dimethoxyphenyl)-2-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.455997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6353002
• LogD (pH = 7.4): 3.8038478
• Log P: 3.9231668
• 摩尔折射率: 127.1875 cm^3
• 极化性: 50.045082 Å^3
• 极化表面积: 66.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.08
• LOG S: -5.3
• 极化表面积: 66.17 Å^2
• 可自由旋转的化学键: 3