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

• ChemBase编号: 833879
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)Cc1cnccc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C18H17N5O/c24-17(9-13-3-1-6-19-10-13)23-8-5-15-16(12-23)22-18(21-15)14-4-2-7-20-11-14/h1-4,6-7,10-11H,5,8-9,12H2,(H,21,22)
• InChIKey: VILYBERPPQCJLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 2-pyridin-3-yl-5-(pyridin-3-ylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009436732
• LogD (pH = 7.4): 0.25571907
• Log P: 0.25949216
• 摩尔折射率: 100.1117 cm^3
• 极化性: 34.887894 Å^3
• 极化表面积: 74.77 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: 0.44
• LOG S: -0.6
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3