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

• ChemBase编号: 614356
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCc2c(C1)nc([nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C21H24N4O/c1-3-15-7-8-17(22-12-15)13-25-10-9-19-20(14-25)24-21(23-19)16-5-4-6-18(11-16)26-2/h4-8,11-12H,3,9-10,13-14H2,1-2H3,(H,23,24)
• InChIKey: AJVUCHKINAWJBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5916508
• LogD (pH = 7.4): 2.9162471
• Log P: 3.0221941
• 摩尔折射率: 113.4713 cm^3
• 极化性: 40.326107 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -1.84
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5