dimethyl[1-(4-{1-[(3-methylpyridin-4-yl)methyl]-1H-imidazol-2-yl}phenyl)ethyl]amine

• ChemBase编号: 617358
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: n1(c(ncc1)c1ccc(C(N(C)C)C)cc1)Cc1c(cncc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)c1nccn1Cc1ccncc1C)C)C
• InChI: InChI=1S/C20H24N4/c1-15-13-21-10-9-19(15)14-24-12-11-22-20(24)18-7-5-17(6-8-18)16(2)23(3)4/h5-13,16H,14H2,1-4H3
• InChIKey: DHTSEVTWRXHWCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(4-{1-[(3-methylpyridin-4-yl)methyl]-1H-imidazol-2-yl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(4-{1-[(3-methylpyridin-4-yl)methyl]imidazol-2-yl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-(4-{1-[(3-methylpyridin-4-yl)methyl]-1H-imidazol-2-yl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6592272
• LogD (pH = 7.4): 1.8281736
• Log P: 3.481416
• 摩尔折射率: 109.4695 cm^3
• 极化性: 38.57387 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.35
• LOG S: -1.24
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5