2-(2,2-dimethylpropanamido)-N-ethyl-5-methyl-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 827318
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cc(sc1NC(=O)C(C)(C)C)C)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O2S/c1-6-22(12-14-7-9-20-10-8-14)17(23)15-11-13(2)25-16(15)21-18(24)19(3,4)5/h7-11H,6,12H2,1-5H3,(H,21,24)
• InChIKey: ZNSFRCMRNLMOGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.358879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3047857
• LogD (pH = 7.4): 4.4123197
• Log P: 4.4143925
• 摩尔折射率: 102.0215 cm^3
• 极化性: 38.225315 Å^3
• 极化表面积: 62.3 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: 2.84
• LOG S: -2.95
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6