5-methyl-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 525839
• 分子式: C15H11F3N4O2S
• 平均质量: 368.3336496
• 单一同位素质量: 368.05548127
• SMILES: c12c(c(c(s1)C(=O)NC(C(F)(F)F)c1cnccc1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C15H11F3N4O2S/c1-7-9-12(23)20-6-21-14(9)25-10(7)13(24)22-11(15(16,17)18)8-3-2-4-19-5-8/h2-6,11H,1H3,(H,22,24)(H,20,21,23)
• InChIKey: ORBUYNOKUBPORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-4-oxo-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.789286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8519288
• LogD (pH = 7.4): 1.9106176
• Log P: 1.9130208
• 摩尔折射率: 85.5415 cm^3
• 极化性: 30.23378 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.17
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4