4-ethyl-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 427661
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: CCc1nc(sc1C(=O)NCc1ncc(nc1)C)C
• InChI: InChI=1S/C13H16N4OS/c1-4-11-12(19-9(3)17-11)13(18)16-7-10-6-14-8(2)5-15-10/h5-6H,4,7H2,1-3H3,(H,16,18)
• InChIKey: NXSWZZOLZYESGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.703905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29564038
• LogD (pH = 7.4): 0.29573405
• Log P: 0.29573545
• 摩尔折射率: 73.0528 cm^3
• 极化性: 27.765043 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.88
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4