2-(pyridin-2-yl)-5-{[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine

• ChemBase编号: 534382
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c12C(N(Cc3cnc(nc3)c3ncccc3)CCc1[nH]cn2)c1ccncc1
• Canonical SMILES: n1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H19N7/c1-2-7-23-18(3-1)21-24-11-15(12-25-21)13-28-10-6-17-19(27-14-26-17)20(28)16-4-8-22-9-5-16/h1-5,7-9,11-12,14,20H,6,10,13H2,(H,26,27)
• InChIKey: LIKCRWBLWZAUNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.50666696
• LogD (pH = 7.4): 1.4925014
• Log P: 1.5556074
• 摩尔折射率: 116.6909 cm^3
• 极化性: 41.11054 Å^3
• 极化表面积: 83.48 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: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.87
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4