6-methyl-5-({2-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)quinoline

• ChemBase编号: 428085
• 分子式: C23H18N6
• 平均质量: 378.42922
• 单一同位素质量: 378.15929461
• SMILES: n1(c(c2cnc(nc2)c2ncccc2)ncc1)Cc1c2c(nccc2)ccc1C
• Canonical SMILES: Cc1ccc2c(c1Cn1ccnc1c1cnc(nc1)c1ccccn1)cccn2
• InChI: InChI=1S/C23H18N6/c1-16-7-8-20-18(5-4-10-24-20)19(16)15-29-12-11-26-23(29)17-13-27-22(28-14-17)21-6-2-3-9-25-21/h2-14H,15H2,1H3
• InChIKey: YPWNFLNUYDAXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-({2-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)quinoline
• IUPAC传统名: 6-methyl-5-({2-[2-(pyridin-2-yl)pyrimidin-5-yl]imidazol-1-yl}methyl)quinoline
• 别名: 6-methyl-5-{[2-(2-pyridin-2-ylpyrimidin-5-yl)-1H-imidazol-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6096776
• LogD (pH = 7.4): 4.0531564
• Log P: 4.0622754
• 摩尔折射率: 132.1327 cm^3
• 极化性: 44.83296 Å^3
• 极化表面积: 69.38 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.2
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4