4-[5-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase编号: 484879
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: Cc1[nH]c(nc1C(=O)N1CCc2c(C1c1ccncc1)nc[nH]2)c1ccccc1
• InChI: InChI=1S/C22H20N6O/c1-14-18(27-21(26-14)16-5-3-2-4-6-16)22(29)28-12-9-17-19(25-13-24-17)20(28)15-7-10-23-11-8-15/h2-8,10-11,13,20H,9,12H2,1H3,(H,24,25)(H,26,27)
• InChIKey: UXNZNNQHULKNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC传统名: 4-[5-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• 别名: 5-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-4-pyridin-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.536096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3482376
• LogD (pH = 7.4): 1.8870852
• Log P: 1.9003702
• 摩尔折射率: 120.3076 cm^3
• 极化性: 41.9011 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 0.97
• LOG S: -1.53
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3