2-(phenylamino)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 362600
• 分子式: C18H14F3N5O
• 平均质量: 373.3318696
• 单一同位素质量: 373.11504475
• SMILES: C(NC(=O)c1cnc(nc1)Nc1ccccc1)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C18H14F3N5O/c19-18(20,21)15(14-8-4-5-9-22-14)26-16(27)12-10-23-17(24-11-12)25-13-6-2-1-3-7-13/h1-11,15H,(H,26,27)(H,23,24,25)
• InChIKey: WPBBOMNZNXRWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.833583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.989739
• LogD (pH = 7.4): 2.9840822
• Log P: 2.9980888
• 摩尔折射率: 92.2585 cm^3
• 极化性: 33.774612 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.69
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6