2-ethoxy-3-{5-methylthieno[2,3-d]pyrimidin-4-yl}pyridine

• ChemBase编号: 857864
• 分子式: C14H13N3OS
• 平均质量: 271.33752
• 单一同位素质量: 271.07793305
• SMILES: c1(c2c(scc2C)ncn1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C14H13N3OS/c1-3-18-13-10(5-4-6-15-13)12-11-9(2)7-19-14(11)17-8-16-12/h4-8H,3H2,1-2H3
• InChIKey: STSQWVOGWSFUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-{5-methylthieno[2,3-d]pyrimidin-4-yl}pyridine
• IUPAC传统名: 2-ethoxy-3-{5-methylthieno[2,3-d]pyrimidin-4-yl}pyridine
• 别名: 4-(2-ethoxypyridin-3-yl)-5-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4154127
• LogD (pH = 7.4): 3.4156382
• Log P: 3.415641
• 摩尔折射率: 75.1888 cm^3
• 极化性: 30.242933 Å^3
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.78
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 3