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

• ChemBase编号: 471496
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c([nH]c2c1CN(Cc1c(c(c(cc1)OC)C)C)CC2)c1cnccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C21H24N4O/c1-14-15(2)20(26-3)7-6-17(14)12-25-10-8-18-19(13-25)24-21(23-18)16-5-4-9-22-11-16/h4-7,9,11H,8,10,12-13H2,1-3H3,(H,23,24)
• InChIKey: NBAOWDYRDHUVPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.9658985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2074081
• LogD (pH = 7.4): 2.783514
• Log P: 3.0095751
• 摩尔折射率: 114.4337 cm^3
• 极化性: 40.252438 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: 2.92
• LOG S: -3.23
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4