4,6-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 770727
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c1-13-10-14(2)22-19(25)17(13)18(24)21-12-16(15-4-3-5-20-11-15)23-6-8-26-9-7-23/h3-5,10-11,16H,6-9,12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: CGZCJNIWTCKFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -1.08
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.85

JChem

• 摩尔折射率: 100.1591 cm^3
• 极化性: 37.914196 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.034885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5457553
• LogD (pH = 7.4): -0.1746507
• Log P: -0.16701575