N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpyridine-4-carboxamide

• ChemBase编号: 741818
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1ccncc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1ccncc1)C)C)C
• InChI: InChI=1S/C14H17N3OS/c1-9(13-10(2)19-11(3)16-13)17(4)14(18)12-5-7-15-8-6-12/h5-9H,1-4H3
• InChIKey: NXRBACMYHOGNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpyridine-4-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpyridine-4-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylisonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8499141
• LogD (pH = 7.4): 1.8559165
• Log P: 1.8559934
• 摩尔折射率: 76.0626 cm^3
• 极化性: 28.689306 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 0.64
• LOG S: -1.75
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3