2-(phenylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

• ChemBase编号: 548784
• 分子式: C13H11F3N4O
• 平均质量: 296.2478496
• 单一同位素质量: 296.08849565
• SMILES: c1(ncc(C(=O)NCC(F)(F)F)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCC(F)(F)F
• InChI: InChI=1S/C13H11F3N4O/c14-13(15,16)8-19-11(21)9-6-17-12(18-7-9)20-10-4-2-1-3-5-10/h1-7H,8H2,(H,19,21)(H,17,18,20)
• InChIKey: HACRKEAURHDZSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(2,2,2-trifluoroethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.731736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1978545
• LogD (pH = 7.4): 2.1978579
• Log P: 2.1978598
• 摩尔折射率: 70.5797 cm^3
• 极化性: 25.18754 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.95
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5