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

• ChemBase编号: 653546
• 分子式: C17H13N3S
• 平均质量: 291.37022
• 单一同位素质量: 291.08301843
• SMILES: c12c(sc(c2C)C)ncnc1c1c2c(nccc2)ccc1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)c1cccc2c1cccn2
• InChI: InChI=1S/C17H13N3S/c1-10-11(2)21-17-15(10)16(19-9-20-17)13-5-3-7-14-12(13)6-4-8-18-14/h3-9H,1-2H3
• InChIKey: OMQRZCLQRYJWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}quinoline
• IUPAC传统名: 5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}quinoline
• 别名: 5-(5,6-dimethylthieno[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): 4.622169
• LogD (pH = 7.4): 4.6429625
• Log P: 4.6432347
• 摩尔折射率: 84.798 cm^3
• 极化性: 35.246983 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: 3.82
• LOG S: -5.7
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 1