2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 372485
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H26N4O2/c1-3-20-23(12-11-17(2)28-20)32-16-24(31)30-15-13-19-18-8-4-5-9-21(18)29-25(19)26(30)22-10-6-7-14-27-22/h4-12,14,26,29H,3,13,15-16H2,1-2H3
• InChIKey: JBKVFLNRXWPKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.122626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6424944
• LogD (pH = 7.4): 3.245477
• Log P: 3.2629247
• 摩尔折射率: 122.4394 cm^3
• 极化性: 48.66643 Å^3
• 极化表面积: 71.11 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: 3.41
• LOG S: -6.65
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4