1-{5-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 399143
• 分子式: C24H21N3O2S
• 平均质量: 415.50744
• 单一同位素质量: 415.13544793
• SMILES: c12C(N(C(=O)c3sc(cc3)C(=O)C)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H21N3O2S/c1-14-6-5-9-19(25-14)23-22-17(16-7-3-4-8-18(16)26-22)12-13-27(23)24(29)21-11-10-20(30-21)15(2)28/h3-11,23,26H,12-13H2,1-2H3
• InChIKey: TWQQOQLMWWXCGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.553652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5607834
• LogD (pH = 7.4): 3.5885642
• Log P: 3.5889304
• 摩尔折射率: 117.1631 cm^3
• 极化性: 45.622543 Å^3
• 极化表面积: 66.06 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: 3.06
• LOG S: -6.43
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3