2-(2,2-dimethylpropanamido)-5-methyl-N-[3-(pyridin-4-yl)propyl]thiophene-3-carboxamide

• ChemBase编号: 542183
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(c(cc(s1)C)C(=O)NCCCc1ccncc1)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1sc(c(c1)C(=O)NCCCc1ccncc1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-12-15(17(25-13)22-18(24)19(2,3)4)16(23)21-9-5-6-14-7-10-20-11-8-14/h7-8,10-12H,5-6,9H2,1-4H3,(H,21,23)(H,22,24)
• InChIKey: AKKDRUUIPAJOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-5-methyl-N-[3-(pyridin-4-yl)propyl]thiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-5-methyl-N-[3-(pyridin-4-yl)propyl]thiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-5-methyl-N-(3-pyridin-4-ylpropyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.365641
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4504323
• LogD (pH = 7.4): 4.5649486
• Log P: 4.567138
• 摩尔折射率: 101.7322 cm^3
• 极化性: 38.227406 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.13
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7