2-[(dimethylamino)methyl]-4-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 609781
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(ccn1)CCN1CCCC1)c1cc(c(cc1)O)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nccn1CCN1CCCC1)C
• InChI: InChI=1S/C18H26N4O/c1-20(2)14-16-13-15(5-6-17(16)23)18-19-7-10-22(18)12-11-21-8-3-4-9-21/h5-7,10,13,23H,3-4,8-9,11-12,14H2,1-2H3
• InChIKey: VVHLKISPVPCLCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-4-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 2-[(dimethylamino)methyl]-4-{1-[2-(pyrrolidin-1-yl)ethyl]imidazol-2-yl}phenol
• 别名: 2-[(dimethylamino)methyl]-4-[1-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]phenol

理论计算性质

Provided by Chembridge

• Log P: 1.75
• LOG S: -1.4
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 105.0948 cm^3
• 极化性: 36.84041 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.923593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.635829
• LogD (pH = 7.4): -1.3393183
• Log P: 0.65767074