2-{4-[5-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenyl}pyridine

• ChemBase编号: 753354
• 分子式: C23H21N5
• 平均质量: 367.44634
• 单一同位素质量: 367.1796957
• SMILES: c12C(N(Cc3ncccc3)CCc1[nH]cn2)c1ccc(c2ncccc2)cc1
• Canonical SMILES: c1ccc(nc1)CN1CCc2c(C1c1ccc(cc1)c1ccccn1)nc[nH]2
• InChI: InChI=1S/C23H21N5/c1-3-12-24-19(5-1)15-28-14-11-21-22(27-16-26-21)23(28)18-9-7-17(8-10-18)20-6-2-4-13-25-20/h1-10,12-13,16,23H,11,14-15H2,(H,26,27)
• InChIKey: FEVLHNUPHZDXRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0402124
• LogD (pH = 7.4): 2.8964581
• Log P: 2.948938
• 摩尔折射率: 109.2295 cm^3
• 极化性: 43.62811 Å^3
• 极化表面积: 57.7 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: 1.36
• LOG S: -1.74
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4