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

• ChemBase编号: 722572
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12C(N(Cc3ncccc3)CCc1[nH]cn2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1ccccn1
• InChI: InChI=1S/C19H20N4O/c1-24-16-7-4-5-14(11-16)19-18-17(21-13-22-18)8-10-23(19)12-15-6-2-3-9-20-15/h2-7,9,11,13,19H,8,10,12H2,1H3,(H,21,22)
• InChIKey: RCPATGIPJSZYLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.119161
• LogD (pH = 7.4): 1.9255476
• Log P: 1.9758633
• 摩尔折射率: 93.0854 cm^3
• 极化性: 36.029125 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: 0.86
• LOG S: -0.97
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4