5-chloro-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 567092
• 分子式: C14H12ClF3N4O2
• 平均质量: 360.7188896
• 单一同位素质量: 360.06008798
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2c[nH]c(=O)c(c2)Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12ClF3N4O2/c1-7-4-10(14(16,17)18)22-11(21-7)2-3-19-12(23)8-5-9(15)13(24)20-6-8/h4-6H,2-3H2,1H3,(H,19,23)(H,20,24)
• InChIKey: DZXRMSJQJNBUOH-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}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.24338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6687944
• LogD (pH = 7.4): 1.6632359
• Log P: 1.6688845
• 摩尔折射率: 81.2349 cm^3
• 极化性: 29.501308 Å^3
• 极化表面积: 83.98 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: 2
• Log P: -0.1
• LOG S: -3.06
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5