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

• ChemBase编号: 476728
• 分子式: C17H13N3OS
• 平均质量: 307.36962
• 单一同位素质量: 307.07793305
• SMILES: c12c(c3c4c(nccc4)c(cc3)OC)ncnc1scc2C
• Canonical SMILES: COc1ccc(c2c1nccc2)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C17H13N3OS/c1-10-8-22-17-14(10)16(19-9-20-17)12-5-6-13(21-2)15-11(12)4-3-7-18-15/h3-9H,1-2H3
• InChIKey: KOMPIFPUWNEUIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8391783
• LogD (pH = 7.4): 3.8396962
• Log P: 3.8397028
• 摩尔折射率: 86.2049 cm^3
• 极化性: 35.960037 Å^3
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.72
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2