2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 457074
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1Cc2nc([nH]c2CC1)c1cnccc1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H16N6O/c26-19(18-22-13-5-1-2-6-14(13)23-18)25-9-7-15-16(11-25)24-17(21-15)12-4-3-8-20-10-12/h1-6,8,10H,7,9,11H2,(H,21,24)(H,22,23)
• InChIKey: WIZFCEPUQRPJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-1,3-benzodiazole
• 别名: 5-(1H-benzimidazol-2-ylcarbonyl)-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.776325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9914831
• LogD (pH = 7.4): 1.1425503
• Log P: 1.1608022
• 摩尔折射率: 106.6049 cm^3
• 极化性: 38.06374 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.74
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2