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

• ChemBase编号: 324736
• 分子式: C16H11N3S
• 平均质量: 277.34364
• 单一同位素质量: 277.06736837
• SMILES: c1(c2c(scc2C)ncn1)c1c2ncccc2ccc1
• Canonical SMILES: Cc1csc2c1c(ncn2)c1cccc2c1nccc2
• InChI: InChI=1S/C16H11N3S/c1-10-8-20-16-13(10)15(18-9-19-16)12-6-2-4-11-5-3-7-17-14(11)12/h2-9H,1H3
• InChIKey: NGUHYXLWVMSEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-methylthieno[2,3-d]pyrimidin-4-yl}quinoline
• IUPAC传统名: 8-{5-methylthieno[2,3-d]pyrimidin-4-yl}quinoline
• 别名: 8-(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): 3.9921834
• LogD (pH = 7.4): 3.9973083
• Log P: 3.997374
• 摩尔折射率: 79.7417 cm^3
• 极化性: 33.492027 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: 3.37
• LOG S: -5.21
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 1