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

• ChemBase编号: 405086
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1ncccc1
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1ccccn1
• InChI: InChI=1S/C25H25N3O2/c1-29-22-12-7-10-20(25(22)30-2)24-23-19(18-9-3-4-11-21(18)27-23)13-15-28(24)16-17-8-5-6-14-26-17/h3-12,14,24,27H,13,15-16H2,1-2H3
• InChIKey: WZUDIBOLYICPLY-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}pyridine
• IUPAC传统名: 2-{[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• 别名: 1-(2,3-dimethoxyphenyl)-2-(2-pyridinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.269466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9340067
• LogD (pH = 7.4): 4.029105
• Log P: 4.0304646
• 摩尔折射率: 118.017 cm^3
• 极化性: 46.984093 Å^3
• 极化表面积: 50.38 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: 3.74
• LOG S: -4.71
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3