1-ethyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 599639
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(=O)cc(C(=O)NCc2cnccc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCc1cccnc1
• InChI: InChI=1S/C14H15N3O2/c1-2-17-7-5-12(8-13(17)18)14(19)16-10-11-4-3-6-15-9-11/h3-9H,2,10H2,1H3,(H,16,19)
• InChIKey: AKMMUVLVAUXXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-2-oxo-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• 别名: 1-ethyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.041983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1165947
• LogD (pH = 7.4): -0.045079656
• Log P: -0.044066064
• 摩尔折射率: 72.8644 cm^3
• 极化性: 27.210913 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: -0.46
• LOG S: -0.69
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4