6-[(diethylamino)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 655619
• 分子式: C11H17N3O2
• 平均质量: 223.27158
• 单一同位素质量: 223.1320768
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC)CC)C(=O)N
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)N)CC
• InChI: InChI=1S/C11H17N3O2/c1-3-14(4-2)7-8-5-6-9(10(12)15)11(16)13-8/h5-6H,3-4,7H2,1-2H3,(H2,12,15)(H,13,16)
• InChIKey: GYYVRXXKDOFWMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.186213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4261713
• LogD (pH = 7.4): -1.6638596
• Log P: -0.75426835
• 摩尔折射率: 64.5286 cm^3
• 极化性: 23.73275 Å^3
• 极化表面积: 75.43 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: 2
• Log P: -0.64
• LOG S: -0.66
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 2