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

• ChemBase编号: 619869
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1nc(sc1)N(C)C
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C14H18N4O2S/c1-8-5-9(2)16-13(20)11(8)12(19)15-6-10-7-21-14(17-10)18(3)4/h5,7H,6H2,1-4H3,(H,15,19)(H,16,20)
• InChIKey: FSQVQJBMAGYFNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.03236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72288907
• LogD (pH = 7.4): 0.72320914
• Log P: 0.7233041
• 摩尔折射率: 84.1403 cm^3
• 极化性: 30.749905 Å^3
• 极化表面积: 74.33 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: -0.35
• LOG S: -2.45
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4