2-methyl-N-[1-(pyridin-4-yl)propan-2-yl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 326710
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: C(=O)(NC(C(=O)NC(Cc1ccncc1)C)(C)C)c1sccc1
• Canonical SMILES: CC(NC(=O)C(NC(=O)c1cccs1)(C)C)Cc1ccncc1
• InChI: InChI=1S/C17H21N3O2S/c1-12(11-13-6-8-18-9-7-13)19-16(22)17(2,3)20-15(21)14-5-4-10-23-14/h4-10,12H,11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: YOYKEQDNBBKTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(pyridin-4-yl)propan-2-yl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-[1-(pyridin-4-yl)propan-2-yl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-{1,1-dimethyl-2-[(1-methyl-2-pyridin-4-ylethyl)amino]-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9525219
• LogD (pH = 7.4): 2.0669928
• Log P: 2.0687273
• 摩尔折射率: 90.5632 cm^3
• 极化性: 34.640343 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.37
• LOG S: -1.49
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6