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

• ChemBase编号: 458128
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H22N4O3/c1-12-10-13(2)21-18(24)15(12)17(23)20-11-14-4-3-5-19-16(14)22-6-8-25-9-7-22/h3-5,10H,6-9,11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: NXWHEYNQACBBOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20854257
• LogD (pH = 7.4): 0.43500182
• Log P: 0.45707405
• 摩尔折射率: 97.2119 cm^3
• 极化性: 35.698486 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.79
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4