2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 594688
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: C(=O)(NC(C(=O)NCc1ncc(nc1)C)(C)C)c1sccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C15H18N4O2S/c1-10-7-17-11(8-16-10)9-18-14(21)15(2,3)19-13(20)12-5-4-6-22-12/h4-8H,9H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: AZPBOHOGKNKWND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-{[(5-methylpyrazin-2-yl)methyl]amino}-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7723465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3586456
• LogD (pH = 7.4): 0.35865894
• Log P: 0.35866076
• 摩尔折射率: 83.3018 cm^3
• 极化性: 31.867281 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.85
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5