2,6-dimethoxy-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine

• ChemBase编号: 435162
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1c(nc(cc1)OC)OC)C2
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-26-17-9-8-14(19(23-17)27-2)20(25)24-11-10-15-16(12-24)22-18(21-15)13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3,(H,21,22)
• InChIKey: MCKBPBNMNJGEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine
• IUPAC传统名: 2,6-dimethoxy-3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyridine
• 别名: 5-[(2,6-dimethoxypyridin-3-yl)carbonyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.739907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.134948
• LogD (pH = 7.4): 2.3665493
• Log P: 2.3705719
• 摩尔折射率: 111.7706 cm^3
• 极化性: 38.77678 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4