2-(5-acetylthiophen-3-yl)-1-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 424404
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnccc1)C(=O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)nc[nH]2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H18N4O2S/c1-12(24)16-7-13(10-26-16)8-17(25)23-6-4-15-18(22-11-21-15)19(23)14-3-2-5-20-9-14/h2-3,5,7,9-11,19H,4,6,8H2,1H3,(H,21,22)
• InChIKey: FHYSDUDHVXVWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 1-{4-[2-oxo-2-(4-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 12.330918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35726634
• LogD (pH = 7.4): 0.84713215
• Log P: 0.85935265
• 摩尔折射率: 98.8176 cm^3
• 极化性: 37.537853 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -1.86
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4