2-(pyridin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 709935
• 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)c1ccncc1)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C17H12F3N5O/c18-17(19,20)14(13-3-1-2-6-22-13)25-16(26)12-9-23-15(24-10-12)11-4-7-21-8-5-11/h1-10,14H,(H,25,26)
• InChIKey: IRJYQDZIMBIUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-pyridin-4-yl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.721744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9402577
• LogD (pH = 7.4): 1.9320749
• Log P: 1.9506612
• 摩尔折射率: 97.0805 cm^3
• 极化性: 32.411343 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: 1.56
• LOG S: -1.85
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5