3-{1-[6-(diethylamino)pyridin-3-yl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 649810
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(n(c2cnc(N(CC)CC)cc2)ccn1)c1cc(O)ccc1
• Canonical SMILES: CCN(c1ccc(cn1)n1ccnc1c1cccc(c1)O)CC
• InChI: InChI=1S/C18H20N4O/c1-3-21(4-2)17-9-8-15(13-20-17)22-11-10-19-18(22)14-6-5-7-16(23)12-14/h5-13,23H,3-4H2,1-2H3
• InChIKey: IAUZMEJVIONMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[6-(diethylamino)pyridin-3-yl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 3-{1-[6-(diethylamino)pyridin-3-yl]imidazol-2-yl}phenol
• 别名: 3-{1-[6-(diethylamino)pyridin-3-yl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6361315
• LogD (pH = 7.4): 3.6204967
• Log P: 3.6560602
• 摩尔折射率: 113.1713 cm^3
• 极化性: 35.9157 Å^3
• Acid pKa: 9.513797
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.57
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5