dimethyl(1-{4-[1-(5-methylpyridin-3-yl)-1H-imidazol-2-yl]phenyl}ethyl)amine

• ChemBase编号: 545076
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1(c(ncc1)c1ccc(C(N(C)C)C)cc1)c1cc(cnc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)c1nccn1c1cncc(c1)C)C)C
• InChI: InChI=1S/C19H22N4/c1-14-11-18(13-20-12-14)23-10-9-21-19(23)17-7-5-16(6-8-17)15(2)22(3)4/h5-13,15H,1-4H3
• InChIKey: ALRNXVJNFPCSOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(1-{4-[1-(5-methylpyridin-3-yl)-1H-imidazol-2-yl]phenyl}ethyl)amine
• IUPAC传统名: dimethyl(1-{4-[1-(5-methylpyridin-3-yl)imidazol-2-yl]phenyl}ethyl)amine
• 别名: N,N-dimethyl-1-{4-[1-(5-methylpyridin-3-yl)-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): -0.4810374
• LogD (pH = 7.4): 1.7831506
• Log P: 3.4149013
• 摩尔折射率: 114.9538 cm^3
• 极化性: 37.526466 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.5
• LOG S: -3.42
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4