2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide

• ChemBase编号: 457712
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(sc(nc1C)C)CC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C15H18N4O2S/c1-10-13(22-11(2)19-10)8-14(20)17-6-7-18-15(21)12-4-3-5-16-9-12/h3-5,9H,6-8H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: SPXMRXDESJRTOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• 别名: N-(2-{[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino}ethyl)nicotinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.81

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.793741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27522236
• LogD (pH = 7.4): -0.2683291
• Log P: -0.26824054
• 摩尔折射率: 84.0164 cm^3
• 极化性: 31.785303 Å^3
• 极化表面积: 83.98 Å^2