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

• ChemBase编号: 749626
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: n1c([nH]c2c1CN(Cc1ncc[nH]1)CC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc2c([nH]1)CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C15H16N6/c1-2-11(8-16-4-1)15-19-12-3-7-21(9-13(12)20-15)10-14-17-5-6-18-14/h1-2,4-6,8H,3,7,9-10H2,(H,17,18)(H,19,20)
• InChIKey: QGYPMKQYPOSBLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.878543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2946345
• LogD (pH = 7.4): 0.008389353
• Log P: 0.095099986
• 摩尔折射率: 90.1699 cm^3
• 极化性: 31.001257 Å^3
• 极化表面积: 73.49 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: 0.36
• LOG S: -0.54
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3