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

• ChemBase编号: 453144
• 分子式: C13H15N3OS2
• 平均质量: 293.4077
• 单一同位素质量: 293.06565412
• SMILES: c1(C(=O)N(C(c2ccncc2)C)C)nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)C(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C13H15N3OS2/c1-9(10-4-6-14-7-5-10)16(2)12(17)11-8-19-13(15-11)18-3/h4-9H,1-3H3
• InChIKey: XRFUDNFXPSYTST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4435067
• LogD (pH = 7.4): 2.5501285
• Log P: 2.5517242
• 摩尔折射率: 78.8729 cm^3
• 极化性: 30.103544 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 0.63
• LOG S: -0.58
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4