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

• ChemBase编号: 467598
• 分子式: C15H19N3OS2
• 平均质量: 321.46086
• 单一同位素质量: 321.09695424
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCSc1ccccn1
• InChI: InChI=1S/C15H19N3OS2/c1-10(2)15-18-11(3)13(21-15)14(19)17-8-9-20-12-6-4-5-7-16-12/h4-7,10H,8-9H2,1-3H3,(H,17,19)
• InChIKey: MPPDWYVQAPXGCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.861568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.88016
• LogD (pH = 7.4): 2.883743
• Log P: 2.883789
• 摩尔折射率: 88.4669 cm^3
• 极化性: 33.607876 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 2.58
• LOG S: -3.75
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6