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

• ChemBase编号: 490800
• 分子式: C17H13N3S
• 平均质量: 291.37022
• 单一同位素质量: 291.08301843
• SMILES: c12c(c3c4c(nc(cc4)C)ccc3)ncnc1scc2C
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C17H13N3S/c1-10-8-21-17-15(10)16(18-9-19-17)13-4-3-5-14-12(13)7-6-11(2)20-14/h3-9H,1-2H3
• InChIKey: NMOQPVFQFSMXBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0362716
• LogD (pH = 7.4): 4.127444
• Log P: 4.128744
• 摩尔折射率: 84.3332 cm^3
• 极化性: 35.250687 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• 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