2-(pyridin-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 719131
• 分子式: C17H12F3N5O
• 平均质量: 359.3052896
• 单一同位素质量: 359.09939469
• SMILES: C(NC(=O)c1cnc(nc1)c1cnccc1)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C17H12F3N5O/c18-17(19,20)14(13-5-1-2-7-22-13)25-16(26)12-9-23-15(24-10-12)11-4-3-6-21-8-11/h1-10,14H,(H,25,26)
• InChIKey: JYSPAXKMHSGRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(3-pyridinyl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.729358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9338895
• LogD (pH = 7.4): 1.9323032
• Log P: 1.9506612
• 摩尔折射率: 97.0805 cm^3
• 极化性: 32.412888 Å^3
• 极化表面积: 80.66 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: 1.75
• LOG S: -2.01
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5