8-methoxy-5-{7-methylthieno[3,2-d]pyrimidin-4-yl}quinoline

• ChemBase编号: 425753
• 分子式: C17H13N3OS
• 平均质量: 307.36962
• 单一同位素质量: 307.07793305
• SMILES: c12scc(c2ncnc1c1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H13N3OS/c1-10-8-22-17-14(10)19-9-20-16(17)12-5-6-13(21-2)15-11(12)4-3-7-18-15/h3-9H,1-2H3
• InChIKey: AEIUCQFUWUORBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-5-{7-methylthieno[3,2-d]pyrimidin-4-yl}quinoline
• IUPAC传统名: 8-methoxy-5-{7-methylthieno[3,2-d]pyrimidin-4-yl}quinoline
• 别名: 8-methoxy-5-(7-methylthieno[3,2-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): 3.8575752
• LogD (pH = 7.4): 3.8580844
• Log P: 3.858091
• 摩尔折射率: 85.8803 cm^3
• 极化性: 36.65651 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: 3.92
• LOG S: -5.9
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2