5-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline

• ChemBase编号: 514711
• 分子式: C26H23N5
• 平均质量: 405.49432
• 单一同位素质量: 405.19534576
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1c2nccnc2ccc1
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H23N5/c1-17-6-4-11-23(29-17)26-25-20(19-8-2-3-9-21(19)30-25)12-15-31(26)16-18-7-5-10-22-24(18)28-14-13-27-22/h2-11,13-14,26,30H,12,15-16H2,1H3
• InChIKey: ZPWGMJZPVBFTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline
• IUPAC传统名: 5-{[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline
• 别名: 1-(6-methyl-2-pyridinyl)-2-(5-quinoxalinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.237566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.55691
• LogD (pH = 7.4): 3.9470568
• Log P: 3.955199
• 摩尔折射率: 121.1496 cm^3
• 极化性: 49.53379 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.55
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3