1-ethyl-4,6-dimethyl-2-oxo-N-[2-(pyridin-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 767993
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCCc1ncccc1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCCc1ccccn1)C
• InChI: InChI=1S/C17H21N3O2/c1-4-20-13(3)11-12(2)15(17(20)22)16(21)19-10-8-14-7-5-6-9-18-14/h5-7,9,11H,4,8,10H2,1-3H3,(H,19,21)
• InChIKey: HWURRTNGOXZCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-2-oxo-N-[2-(pyridin-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-4,6-dimethyl-2-oxo-N-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-ethyl-4,6-dimethyl-2-oxo-N-(2-pyridin-2-ylethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.176151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8280448
• LogD (pH = 7.4): 0.871457
• Log P: 0.87204176
• 摩尔折射率: 87.2178 cm^3
• 极化性: 32.731945 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -0.83
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5