3,5-dimethyl-4-oxo-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 468468
• 分子式: C18H16F3N3O2S
• 平均质量: 395.3987496
• 单一同位素质量: 395.09153243
• SMILES: c12c(sc(c1C)C(=O)NC(c1c(C(F)(F)F)cccc1)C)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H16F3N3O2S/c1-9-13-16(22-8-24(3)17(13)26)27-14(9)15(25)23-10(2)11-6-4-5-7-12(11)18(19,20)21/h4-8,10H,1-3H3,(H,23,25)
• InChIKey: YYMMJVGVJWZWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-oxo-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 3,5-dimethyl-4-oxo-N-{1-[2-(trifluoromethyl)phenyl]ethyl}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 3,5-dimethyl-4-oxo-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.648848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6338966
• LogD (pH = 7.4): 3.633929
• Log P: 3.6339295
• 摩尔折射率: 97.8673 cm^3
• 极化性: 34.630295 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.52
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3