2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]acetamide

• ChemBase编号: 371103
• 分子式: C10H13N3O3
• 平均质量: 223.22852
• 单一同位素质量: 223.09569129
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC(=O)N
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)NCC(=O)N
• InChI: InChI=1S/C10H13N3O3/c1-5-3-6(2)13-10(16)8(5)9(15)12-4-7(11)14/h3H,4H2,1-2H3,(H2,11,14)(H,12,15)(H,13,16)
• InChIKey: LXMHQJLULYPTSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]acetamide
• IUPAC传统名: 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)formamido]acetamide
• 别名: N-(2-amino-2-oxoethyl)-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide (non-preferred name)

理论计算性质

Provided by Chembridge

• Log P: -1.85
• LOG S: -0.56
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3

JChem

• 摩尔折射率: 58.8464 cm^3
• 极化性: 21.643112 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.022486
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.8626881
• LogD (pH = 7.4): -1.8627787
• Log P: -1.8626869