N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 753252
• 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)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-6-12(16-18-10(4)11(5)22-16)19-15(21)13-8(2)7-9(3)17-14(13)20/h7,12H,6H2,1-5H3,(H,17,20)(H,19,21)
• InChIKey: LRNVQAKOHQHSTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.026377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7907091
• LogD (pH = 7.4): 1.7911249
• Log P: 1.7912223
• 摩尔折射率: 88.7533 cm^3
• 极化性: 33.11109 Å^3
• 极化表面积: 71.09 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: 2.28
• LOG S: -3.48
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4