6-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoline

• ChemBase编号: 592153
• 分子式: C27H24N4
• 平均质量: 404.50626
• 单一同位素质量: 404.20009679
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1cc2c(nccc2)cc1
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C27H24N4/c1-18-6-4-10-25(29-18)27-26-22(21-8-2-3-9-24(21)30-26)13-15-31(27)17-19-11-12-23-20(16-19)7-5-14-28-23/h2-12,14,16,27,30H,13,15,17H2,1H3
• InChIKey: LBCSKRYXBDRWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoline
• IUPAC传统名: 6-{[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoline
• 别名: 1-(6-methyl-2-pyridinyl)-2-(6-quinolinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.237566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.32891
• LogD (pH = 7.4): 4.7771797
• Log P: 4.787021
• 摩尔折射率: 123.6785 cm^3
• 极化性: 50.475037 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.18
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3