2-{[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 704826
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1(ncnn1C)C(NCC(=O)Nc1nccnc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NCC(=O)Nc1cnccn1)C
• InChI: InChI=1S/C14H21N7O/c1-10(2)6-11(14-18-9-19-21(14)3)17-8-13(22)20-12-7-15-4-5-16-12/h4-5,7,9-11,17H,6,8H2,1-3H3,(H,16,20,22)
• InChIKey: NUQNULVVMLVFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.337374
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.75149417
• LogD (pH = 7.4): 0.19439352
• Log P: 0.24037379
• 摩尔折射率: 95.2396 cm^3
• 极化性: 31.463402 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.84
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7