2-(methylsulfanyl)-N-[2-(pyridin-2-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 826424
• 分子式: C12H13N3OS2
• 平均质量: 279.38112
• 单一同位素质量: 279.05000405
• SMILES: c1(nc(sc1)SC)C(=O)NCCc1ncccc1
• Canonical SMILES: CSc1scc(n1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C12H13N3OS2/c1-17-12-15-10(8-18-12)11(16)14-7-5-9-4-2-3-6-13-9/h2-4,6,8H,5,7H2,1H3,(H,14,16)
• InChIKey: NOBWWSYVSMJFNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[2-(pyridin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[2-(pyridin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2-(methylthio)-N-[2-(2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.243415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.185961
• LogD (pH = 7.4): 2.229373
• Log P: 2.2299578
• 摩尔折射率: 73.7346 cm^3
• 极化性: 28.271868 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.43
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4