5,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 674608
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nc(sc1)N1CCOCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C16H20N4O3S/c1-10-7-13(15(22)18-11(10)2)14(21)17-8-12-9-24-16(19-12)20-3-5-23-6-4-20/h7,9H,3-6,8H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: WEYOBJPMYDBFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.00109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50444525
• LogD (pH = 7.4): 0.50470275
• Log P: 0.5048036
• 摩尔折射率: 93.2148 cm^3
• 极化性: 34.428524 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: -1.14
• LOG S: -2.08
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4