1-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 427541
• 分子式: C14H14F3N5O3
• 平均质量: 357.2878696
• 单一同位素质量: 357.10487399
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2cn(C)c(=O)[nH]c2=O)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N5O3/c1-7-5-9(14(15,16)17)20-10(19-7)3-4-18-11(23)8-6-22(2)13(25)21-12(8)24/h5-6H,3-4H2,1-2H3,(H,18,23)(H,21,24,25)
• InChIKey: WKGJWTOONCSWAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.91
• LOG S: -2.34
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 79.3394 cm^3
• 极化性: 29.162437 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.977085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5513946
• LogD (pH = 7.4): 0.54030454
• Log P: 0.5515561