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

• ChemBase编号: 426381
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C22H22N4O/c1-14-3-4-19-17(11-14)15(2)20(27-19)12-26-10-7-18-21(25-13-24-18)22(26)16-5-8-23-9-6-16/h3-6,8-9,11,13,22H,7,10,12H2,1-2H3,(H,24,25)
• InChIKey: BFDVLXITFDIJNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.93891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8281792
• LogD (pH = 7.4): 3.0361004
• Log P: 3.15803
• 摩尔折射率: 105.9454 cm^3
• 极化性: 41.436626 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -1.49
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3