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

• ChemBase编号: 705731
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2c(C)cc([nH]c2=O)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c1-8-6-9(2)22-15(25)13(8)14(24)20-5-4-12-21-10(3)7-11(23-12)16(17,18)19/h6-7H,4-5H2,1-3H3,(H,20,24)(H,22,25)
• InChIKey: VZPDTSOQRIYFRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.4960073
• LogD (pH = 7.4): 1.4959339
• Log P: 1.4960265
• 摩尔折射率: 86.6198 cm^3
• 极化性: 31.150736 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
• Acid pKa: 11.0327
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 0.89
• LOG S: -2.54
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2