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

• ChemBase编号: 584309
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C16H21N3O2S/c1-9(2)16-19-12(8-22-16)5-6-17-14(20)13-10(3)7-11(4)18-15(13)21/h7-9H,5-6H2,1-4H3,(H,17,20)(H,18,21)
• InChIKey: OSCDPZRRZIVPHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0349
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5334237
• LogD (pH = 7.4): 1.5345057
• Log P: 1.5346098
• 摩尔折射率: 88.5799 cm^3
• 极化性: 33.190235 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.59
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5