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

• ChemBase编号: 573141
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ncccc1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1c1ccccn1)nc[nH]2)OC
• InChI: InChI=1S/C20H22N4O2/c1-25-15-6-7-18(26-2)14(11-15)12-24-10-8-16-19(23-13-22-16)20(24)17-5-3-4-9-21-17/h3-7,9,11,13,20H,8,10,12H2,1-2H3,(H,22,23)
• InChIKey: WGTOEDKPSWJOAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9194765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3673552
• LogD (pH = 7.4): 2.0814805
• Log P: 2.1225705
• 摩尔折射率: 99.6988 cm^3
• 极化性: 38.540497 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -0.14
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5