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

• ChemBase编号: 385861
• 分子式: C26H23N5O
• 平均质量: 421.49372
• 单一同位素质量: 421.19026038
• SMILES: c12C(N(C(=O)Cn3cnc4c3cccc4)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C26H23N5O/c1-17-7-6-11-22(28-17)26-25-19(18-8-2-3-9-20(18)29-25)13-14-31(26)24(32)15-30-16-27-21-10-4-5-12-23(21)30/h2-12,16,26,29H,13-15H2,1H3
• InChIKey: RNORDVFPVNXLTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-(1H-benzimidazol-1-ylacetyl)-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.144154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0127478
• LogD (pH = 7.4): 3.3105166
• Log P: 3.3162966
• 摩尔折射率: 122.7219 cm^3
• 极化性: 49.648937 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.73
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3