2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}acetamide

• ChemBase编号: 423846
• 分子式: C16H14F3N5O3
• 平均质量: 381.3092696
• 单一同位素质量: 381.10487399
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)Cc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C16H14F3N5O3/c1-24-11-3-2-9(16(17,18)19)5-10(11)22-12(24)7-20-13(25)4-8-6-21-15(27)23-14(8)26/h2-3,5-6H,4,7H2,1H3,(H,20,25)(H2,21,23,26,27)
• InChIKey: AAOSHHPFOXAANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}acetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.670361
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.20609583
• LogD (pH = 7.4): 0.26362303
• Log P: 0.26674214
• 摩尔折射率: 87.0322 cm^3
• 极化性: 33.19392 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.96
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5