6-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 666245
• 分子式: C17H12F3N5O2
• 平均质量: 375.3046896
• 单一同位素质量: 375.09430931
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H12F3N5O2/c1-9-6-13(17(18,19)20)24-14(22-9)3-5-25-4-2-12-11(16(25)27)7-10(8-21)15(26)23-12/h2,4,6-7H,3,5H2,1H3,(H,23,26)
• InChIKey: PFJSWTFUIMRFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3012073
• LogD (pH = 7.4): 1.2872915
• Log P: 1.3014064
• 摩尔折射率: 90.3435 cm^3
• 极化性: 31.941689 Å^3
• 极化表面积: 98.98 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: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.37
• 极化表面积: 104.43 Å^2
• 可自由旋转的化学键: 3