1-methyl-2,4-dioxo-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 682577
• 分子式: C11H10F3N5O4
• 平均质量: 333.2234096
• 单一同位素质量: 333.06848849
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCCc1nc(C(F)(F)F)on1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N5O4/c1-19-4-5(8(21)17-10(19)22)7(20)15-3-2-6-16-9(23-18-6)11(12,13)14/h4H,2-3H2,1H3,(H,15,20)(H,17,21,22)
• InChIKey: NPHNJDOAWMISRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2,4-dioxo-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 1-methyl-2,4-dioxo-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3H-pyrimidine-5-carboxamide
• 别名: 1-methyl-2,4-dioxo-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.977044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10887374
• LogD (pH = 7.4): 0.097765006
• Log P: 0.109017305
• 摩尔折射率: 68.5489 cm^3
• 极化性: 24.642252 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.5
• LOG S: -1.66
• 极化表面积: 122.88 Å^2
• 可自由旋转的化学键: 5