N,2-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 713226
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N(Cc1c(cncc1)C)C
• Canonical SMILES: CN(C(=O)C(NC(=O)c1cccs1)(C)C)Cc1ccncc1C
• InChI: InChI=1S/C17H21N3O2S/c1-12-10-18-8-7-13(12)11-20(4)16(22)17(2,3)19-15(21)14-6-5-9-23-14/h5-10H,11H2,1-4H3,(H,19,21)
• InChIKey: SNEHSQCZWJWCGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N,2-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-{methyl[(3-methylpyridin-4-yl)methyl]amino}-2-oxoethyl)thiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.32464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8249892
• LogD (pH = 7.4): 2.095232
• Log P: 2.1005886
• 摩尔折射率: 91.3273 cm^3
• 极化性: 34.563732 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.42
• LOG S: -1.53
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5