N-[(5-ethylpyridin-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 448296
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C17H21N3O2/c1-5-13-6-7-14(18-9-13)10-20(4)17(22)15-11(2)8-12(3)19-16(15)21/h6-9H,5,10H2,1-4H3,(H,19,21)
• InChIKey: UHVVZNDJIGSNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.033932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1873771
• LogD (pH = 7.4): 1.2354687
• Log P: 1.2362112
• 摩尔折射率: 87.412 cm^3
• 极化性: 32.653233 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -0.77
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4