2-tert-butyl-6-{[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol

• ChemBase编号: 854886
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccncc1)Cc1c(c(C(C)(C)C)ccc1)O
• Canonical SMILES: Oc1c(cccc1C(C)(C)C)CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C22H26N4O/c1-22(2,3)17-6-4-5-16(21(17)27)13-26-12-9-18-19(25-14-24-18)20(26)15-7-10-23-11-8-15/h4-8,10-11,14,20,27H,9,12-13H2,1-3H3,(H,24,25)
• InChIKey: ILEKBWNEGKTEAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.363144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8040267
• LogD (pH = 7.4): 3.1229994
• Log P: 3.2935536
• 摩尔折射率: 107.7912 cm^3
• 极化性: 41.40761 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 1.9
• LOG S: -0.58
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4