8-methyl-5-{5-methylthieno[2,3-d]pyrimidin-4-yl}quinoline

• ChemBase编号: 493519
• 分子式: C17H13N3S
• 平均质量: 291.37022
• 单一同位素质量: 291.08301843
• SMILES: c12c(c3c4c(nccc4)c(cc3)C)ncnc1scc2C
• Canonical SMILES: Cc1ccc(c2c1nccc2)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C17H13N3S/c1-10-5-6-13(12-4-3-7-18-15(10)12)16-14-11(2)8-21-17(14)20-9-19-16/h3-9H,1-2H3
• InChIKey: HJGRYHLCCBRIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-5-{5-methylthieno[2,3-d]pyrimidin-4-yl}quinoline
• IUPAC传统名: 8-methyl-5-{5-methylthieno[2,3-d]pyrimidin-4-yl}quinoline
• 别名: 8-methyl-5-(5-methylthieno[2,3-d]pyrimidin-4-yl)quinoline

理论计算性质

JChem

• Log P: 4.5107956
• 摩尔折射率: 84.7829 cm^3
• 极化性: 35.2516 Å^3
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4859276
• LogD (pH = 7.4): 4.5104723

Provided by Chembridge

• Log P: 3.87
• LOG S: -5.74
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 0