5,6-dimethyl-2-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 544685
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: Cc1cc(C(=O)NCCN2CCNC2=O)c(=O)[nH]c1C
• InChI: InChI=1S/C13H18N4O3/c1-8-7-10(12(19)16-9(8)2)11(18)14-3-5-17-6-4-15-13(17)20/h7H,3-6H2,1-2H3,(H,14,18)(H,15,20)(H,16,19)
• InChIKey: ZUVZOGWPIUACLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002545
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5695845
• LogD (pH = 7.4): -1.5696793
• Log P: -1.5695832
• 摩尔折射率: 74.8343 cm^3
• 极化性: 27.57199 Å^3
• 极化表面积: 90.54 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: 3
• Log P: -0.91
• LOG S: -1.76
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4