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

• ChemBase编号: 581705
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1[nH]c(=O)ccc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1cccc(=O)[nH]1)C)C)C
• InChI: InChI=1S/C14H17N3O2S/c1-8(13-9(2)20-10(3)15-13)17(4)14(19)11-6-5-7-12(18)16-11/h5-8H,1-4H3,(H,16,18)
• InChIKey: DVJNEFSYEDVSLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.567203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0840089
• LogD (pH = 7.4): 1.0846756
• Log P: 1.0873255
• 摩尔折射率: 80.2559 cm^3
• 极化性: 29.443665 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.47
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3