3-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 491689
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1cccnc1
• InChI: InChI=1S/C19H20N4O/c1-24-16-6-4-15(5-7-16)19-21-17-8-10-23(13-18(17)22-19)12-14-3-2-9-20-11-14/h2-7,9,11H,8,10,12-13H2,1H3,(H,21,22)
• InChIKey: XSWXAAFTNHFUTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.324037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0907603
• LogD (pH = 7.4): 1.7275909
• Log P: 1.9827323
• 摩尔折射率: 104.3513 cm^3
• 极化性: 36.71101 Å^3
• 极化表面积: 54.04 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: 1.83
• LOG S: -0.79
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4