5-chloro-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 687719
• 分子式: C14H12ClF3N4O
• 平均质量: 344.7194896
• 单一同位素质量: 344.06517336
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)c1ncc(cc1)Cl)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc(cn2)Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12ClF3N4O/c1-8-6-11(14(16,17)18)22-12(21-8)4-5-19-13(23)10-3-2-9(15)7-20-10/h2-3,6-7H,4-5H2,1H3,(H,19,23)
• InChIKey: CQAPVBLUECVNMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyridine-2-carboxamide
• 别名: 5-chloro-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.42206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.626667
• LogD (pH = 7.4): 2.626685
• Log P: 2.6266851
• 摩尔折射率: 77.9892 cm^3
• 极化性: 28.736275 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.65
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4