2-(5-acetylthiophen-3-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 473119
• 分子式: C24H21N3O2S
• 平均质量: 415.50744
• 单一同位素质量: 415.13544793
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C24H21N3O2S/c1-15(28)21-12-16(14-30-21)13-22(29)27-11-9-18-17-6-2-3-7-19(17)26-23(18)24(27)20-8-4-5-10-25-20/h2-8,10,12,14,24,26H,9,11,13H2,1H3
• InChIKey: GJOVJFXMCAWRLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-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-(5-acetylthiophen-3-yl)-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 1-(4-{2-oxo-2-[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]ethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.717767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2998047
• LogD (pH = 7.4): 3.3052166
• Log P: 3.3052862
• 摩尔折射率: 116.8389 cm^3
• 极化性: 45.89868 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -6.16
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4