2-[(dimethylamino)methyl]-4-{1-[2-(pyridin-3-yl)ethyl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 489841
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(ccn1)CCc1cnccc1)c1cc(c(cc1)O)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nccn1CCc1cccnc1)C
• InChI: InChI=1S/C19H22N4O/c1-22(2)14-17-12-16(5-6-18(17)24)19-21-9-11-23(19)10-7-15-4-3-8-20-13-15/h3-6,8-9,11-13,24H,7,10,14H2,1-2H3
• InChIKey: GVPWIWHJMNUVED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-4-{1-[2-(pyridin-3-yl)ethyl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 2-[(dimethylamino)methyl]-4-{1-[2-(pyridin-3-yl)ethyl]imidazol-2-yl}phenol
• 别名: 2-[(dimethylamino)methyl]-4-[1-(2-pyridin-3-ylethyl)-1H-imidazol-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.955853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3852708
• LogD (pH = 7.4): 0.87618387
• Log P: 1.4185379
• 摩尔折射率: 106.7454 cm^3
• 极化性: 37.29493 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -0.03
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6