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

• ChemBase编号: 507628
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c1-3-23-14(2)6-7-16(19(23)25)18(24)21-13-15-5-4-8-20-17(15)22-9-11-26-12-10-22/h4-8H,3,9-13H2,1-2H3,(H,21,24)
• InChIKey: NAPUCQUDQDCBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-6-methyl-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.955534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1285813
• LogD (pH = 7.4): 0.77221376
• Log P: 0.7941968
• 摩尔折射率: 102.5752 cm^3
• 极化性: 37.534683 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.02
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5