2-{methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 687016
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: n1c(scc1CN(CC(=O)Nc1nccnc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1csc(n1)c1ccccc1)CC(=O)Nc1cnccn1
• InChI: InChI=1S/C17H17N5OS/c1-22(11-16(23)21-15-9-18-7-8-19-15)10-14-12-24-17(20-14)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,19,21,23)
• InChIKey: LNEDADZCFBFBSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.5

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.334623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.48171
• LogD (pH = 7.4): 1.7463514
• Log P: 1.7510754
• 摩尔折射率: 104.7501 cm^3
• 极化性: 36.271194 Å^3
• 极化表面积: 71.01 Å^2