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

• ChemBase编号: 574344
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c(C(=O)NCc2ncccc2)cc(s1)C)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1sc(c(c1)C(=O)NCc1ccccn1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H21N3O2S/c1-11-9-13(15(23-11)20-16(22)17(2,3)4)14(21)19-10-12-7-5-6-8-18-12/h5-9H,10H2,1-4H3,(H,19,21)(H,20,22)
• InChIKey: HTSKPNKKPOBICP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.364513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.897405
• LogD (pH = 7.4): 3.9147015
• Log P: 3.9153802
• 摩尔折射率: 91.854 cm^3
• 极化性: 34.552837 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.55
• LOG S: -2.5
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5