3-{2-oxo-2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 780185
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1Cc2nc([nH]c2CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H18N4O3S/c22-16(8-12-4-7-25(23,24)11-12)21-6-3-14-15(10-21)20-17(19-14)13-2-1-5-18-9-13/h1-2,4-5,7,9,12H,3,6,8,10-11H2,(H,19,20)
• InChIKey: IOHWIIOQEDLJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-oxo-2-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 5-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.44971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3168852
• LogD (pH = 7.4): -1.1504886
• Log P: -1.1478623
• 摩尔折射率: 103.5695 cm^3
• 极化性: 36.79215 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.78
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3