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

• ChemBase编号: 469588
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(c(oc2c1cccc2)CC)CN1C(c2c([nH]cn2)CC1)c1ncccc1
• Canonical SMILES: CCc1oc2c(c1CN1CCc3c(C1c1ccccn1)nc[nH]3)cccc2
• InChI: InChI=1S/C22H22N4O/c1-2-19-16(15-7-3-4-9-20(15)27-19)13-26-12-10-17-21(25-14-24-17)22(26)18-8-5-6-11-23-18/h3-9,11,14,22H,2,10,12-13H2,1H3,(H,24,25)
• InChIKey: LTXAQXKLBFKXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-ethyl-1-benzofuran-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC传统名: 2-{5-[(2-ethyl-1-benzofuran-3-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 5-[(2-ethyl-1-benzofuran-3-yl)methyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3362103
• LogD (pH = 7.4): 3.2565868
• Log P: 3.3191202
• 摩尔折射率: 105.2872 cm^3
• 极化性: 41.51783 Å^3
• 极化表面积: 57.95 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: 2.37
• LOG S: -1.53
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4