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

• ChemBase编号: 655877
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCN1CCCC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C14H21N3O2/c1-2-12-9-11(10-13(18)16-12)14(19)15-5-8-17-6-3-4-7-17/h9-10H,2-8H2,1H3,(H,15,19)(H,16,18)
• InChIKey: QGYNIGUJJPSSOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.939769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8909285
• LogD (pH = 7.4): -1.1473396
• Log P: 0.017686319
• 摩尔折射率: 76.6666 cm^3
• 极化性: 28.52327 Å^3
• 极化表面积: 61.44 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: 0.21
• LOG S: -2.61
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5