6-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 560827
• 分子式: C15H15F3N6O3
• 平均质量: 384.3132096
• 单一同位素质量: 384.11577303
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCN(c2nc(C(F)(F)F)cc(n2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H15F3N6O3/c1-8-6-10(15(16,17)18)21-13(19-8)24-4-2-23(3-5-24)12(26)9-7-11(25)22-14(27)20-9/h6-7H,2-5H2,1H3,(H2,20,22,25,27)
• InChIKey: ATXQFYNPJKYBLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813627
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.29867756
• LogD (pH = 7.4): 0.28504887
• Log P: 0.30132943
• 摩尔折射率: 88.2423 cm^3
• 极化性: 31.450983 Å^3
• 极化表面积: 107.53 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.4
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 3