5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-8-methoxyquinoline

• ChemBase编号: 476380
• 分子式: C18H15N3OS
• 平均质量: 321.3962
• 单一同位素质量: 321.09358312
• SMILES: c12c(sc(c2C)C)ncnc1c1c2c(nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nccc2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H15N3OS/c1-10-11(2)23-18-15(10)17(20-9-21-18)13-6-7-14(22-3)16-12(13)5-4-8-19-16/h4-9H,1-3H3
• InChIKey: KHQABZVMDYQSAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-8-methoxyquinoline
• IUPAC传统名: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-8-methoxyquinoline
• 别名: 5-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.48504
• LogD (pH = 7.4): 4.485557
• Log P: 4.4855638
• 摩尔折射率: 91.2612 cm^3
• 极化性: 37.720924 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: 4.16
• LOG S: -6.2
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2