1-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 825881
• 分子式: C16H15F3N4O3
• 平均质量: 368.3105096
• 单一同位素质量: 368.10962502
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)Cn1cc(C(F)(F)F)ccc1=O)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O3/c1-9-20-12-7-22(5-4-11(12)15(26)21-9)14(25)8-23-6-10(16(17,18)19)2-3-13(23)24/h2-3,6H,4-5,7-8H2,1H3,(H,20,21,26)
• InChIKey: FHVNHXVELBFSQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-2-oxoethyl)-5-(trifluoromethyl)pyridin-2-one
• 别名: 2-methyl-7-{[2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94668156
• LogD (pH = 7.4): -0.952354
• Log P: -0.94660735
• 摩尔折射率: 86.9334 cm^3
• 极化性: 31.166168 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 0.86
• LOG S: -2.62
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 2