N-methyl-2-(methylsulfanyl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 324370
• 分子式: C16H15N3OS3
• 平均质量: 361.5048
• 单一同位素质量: 361.03772512
• SMILES: n1c(scc1CN(C(=O)c1c(nccc1)SC)C)c1sccc1
• Canonical SMILES: CSc1ncccc1C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H15N3OS3/c1-19(16(20)12-5-3-7-17-14(12)21-2)9-11-10-23-15(18-11)13-6-4-8-22-13/h3-8,10H,9H2,1-2H3
• InChIKey: AMKFXLLWRCQYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3-carboxamide
• 别名: N-methyl-2-(methylthio)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5425951
• LogD (pH = 7.4): 3.5428927
• Log P: 3.5428965
• 摩尔折射率: 107.1356 cm^3
• 极化性: 37.184658 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.85
• LOG S: -4.27
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5