2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}acetamide

• ChemBase编号: 795643
• 分子式: C14H16F3N5O3
• 平均质量: 359.3037496
• 单一同位素质量: 359.12052406
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1nc(C(F)(F)F)cc(n1)C)C)C
• Canonical SMILES: O=C(CC1C(=O)N(C(=O)N1C)C)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5O3/c1-7-4-9(14(15,16)17)20-10(19-7)6-18-11(23)5-8-12(24)22(3)13(25)21(8)2/h4,8H,5-6H2,1-3H3,(H,18,23)
• InChIKey: KKQIKMICAROENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.392035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24781811
• LogD (pH = 7.4): 0.24778517
• Log P: 0.24782568
• 摩尔折射率: 79.0685 cm^3
• 极化性: 29.417856 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: -1.28
• LOG S: -2.04
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5