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

• ChemBase编号: 745966
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1n(ccn1)CC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1nccn1CC
• InChI: InChI=1S/C25H28N4O2/c1-4-28-15-13-26-22(28)16-29-14-12-18-17-8-5-6-10-20(17)27-23(18)24(29)19-9-7-11-21(30-2)25(19)31-3/h5-11,13,15,24,27H,4,12,14,16H2,1-3H3
• InChIKey: MHGOVFPAHFZMSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.34
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.1490462
• LogD (pH = 7.4): 3.6842685
• Log P: 3.7018454
• 摩尔折射率: 122.6232 cm^3
• 极化性: 48.27516 Å^3
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.26944
• 质子受体: 4