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: 410803
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(c(c(cc1)OC)C)C)Cc1ncc[nH]1
• Canonical SMILES: COc1ccc(c(c1C)C)C1N(CCc2c1[nH]c1c2cccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C24H26N4O/c1-15-16(2)21(29-3)9-8-17(15)24-23-19(18-6-4-5-7-20(18)27-23)10-13-28(24)14-22-25-11-12-26-22/h4-9,11-12,24,27H,10,13-14H2,1-3H3,(H,25,26)
• InChIKey: GKEFBMRBXLTPPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6329973
• LogD (pH = 7.4): 4.278685
• Log P: 4.3058753
• 摩尔折射率: 116.5971 cm^3
• 极化性: 45.70911 Å^3
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.22
• LOG S: -4.85
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 3