N,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 462967
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(n(ccn1)C)CN(C(=O)C(NC(=O)c1sccc1)(C)C)C
• Canonical SMILES: CN(C(=O)C(NC(=O)c1cccs1)(C)C)Cc1nccn1C
• InChI: InChI=1S/C15H20N4O2S/c1-15(2,17-13(20)11-6-5-9-22-11)14(21)19(4)10-12-16-7-8-18(12)3/h5-9H,10H2,1-4H3,(H,17,20)
• InChIKey: JNXUEZRZYRIEPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.324639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43435937
• LogD (pH = 7.4): 0.9655318
• Log P: 0.9832121
• 摩尔折射率: 85.6215 cm^3
• 极化性: 32.310284 Å^3
• 极化表面积: 67.23 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: 0.44
• LOG S: -1.91
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5