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

• ChemBase编号: 511339
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCc1ccncc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C14H15N3O2/c1-2-12-7-11(8-13(18)17-12)14(19)16-9-10-3-5-15-6-4-10/h3-8H,2,9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: PCOZVMXQBARRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-6-oxo-N-(pyridin-4-ylmethyl)-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-2-oxo-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0096409395
• LogD (pH = 7.4): 0.09831256
• Log P: 0.10004502
• 摩尔折射率: 73.5622 cm^3
• 极化性: 27.21066 Å^3
• 极化表面积: 71.09 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: 2
• Log P: -0.22
• LOG S: -0.9
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4