N-tert-butyl-2-{4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase编号: 349038
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(nnn(c1)CC(=O)NC(C)(C)C)c1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C(NC(C)(C)C)Cn1nnc(c1)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H19N7O/c1-17(2,3)21-15(25)11-24-10-14(22-23-24)12-8-19-16(20-9-12)13-6-4-5-7-18-13/h4-10H,11H2,1-3H3,(H,21,25)
• InChIKey: UHEHVLRPQMJBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-{4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N-tert-butyl-2-{4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}acetamide
• 别名: N-(tert-butyl)-2-[4-(2-pyridin-2-ylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.021199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3178741
• LogD (pH = 7.4): 1.3179159
• Log P: 1.3179164
• 摩尔折射率: 114.2382 cm^3
• 极化性: 37.07838 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.08
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5