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

• ChemBase编号: 393602
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c12C(c3c(cc(N(CC)CC)cc3)O)NCCc2[nH]cn1
• Canonical SMILES: CCN(c1ccc(c(c1)O)C1NCCc2c1nc[nH]2)CC
• InChI: InChI=1S/C16H22N4O/c1-3-20(4-2)11-5-6-12(14(21)9-11)15-16-13(7-8-17-15)18-10-19-16/h5-6,9-10,15,17,21H,3-4,7-8H2,1-2H3,(H,18,19)
• InChIKey: LXSDNXQJRDQAFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.017762
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6217388
• LogD (pH = 7.4): 0.9400704
• Log P: 1.284512
• 摩尔折射率: 85.3007 cm^3
• 极化性: 32.080925 Å^3
• 极化表面积: 64.18 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: 3
• 质子供体: 3
• Log P: 1.26
• LOG S: -1.35
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 4