2-(methylamino)-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 561485
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(nc(sc1)NC)C(=O)NCCCn1c(=O)cccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCCCn1ccccc1=O
• InChI: InChI=1S/C13H16N4O2S/c1-14-13-16-10(9-20-13)12(19)15-6-4-8-17-7-3-2-5-11(17)18/h2-3,5,7,9H,4,6,8H2,1H3,(H,14,16)(H,15,19)
• InChIKey: SINSZEOCEVKCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[3-(2-oxopyridin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-[3-(2-oxopyridin-1(2H)-yl)propyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.693385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3781982
• LogD (pH = 7.4): 0.37820604
• Log P: 0.37820616
• 摩尔折射率: 80.375 cm^3
• 极化性: 28.7286 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.04
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6