8-methyl-5-{1-[1-(pyrimidin-4-yl)ethyl]-1H-imidazol-2-yl}quinoline

• ChemBase编号: 850503
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: c1(n(C(c2ncncc2)C)ccn1)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: Cc1ccc(c2c1nccc2)c1nccn1C(c1ccncn1)C
• InChI: InChI=1S/C19H17N5/c1-13-5-6-16(15-4-3-8-21-18(13)15)19-22-10-11-24(19)14(2)17-7-9-20-12-23-17/h3-12,14H,1-2H3
• InChIKey: INDJXDYHQYHZGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-5-{1-[1-(pyrimidin-4-yl)ethyl]-1H-imidazol-2-yl}quinoline
• IUPAC传统名: 8-methyl-5-{1-[1-(pyrimidin-4-yl)ethyl]imidazol-2-yl}quinoline
• 别名: 8-methyl-5-[1-(1-pyrimidin-4-ylethyl)-1H-imidazol-2-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6949742
• LogD (pH = 7.4): 3.2100763
• Log P: 3.225497
• 摩尔折射率: 103.2222 cm^3
• 极化性: 37.251366 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.7
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3