2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 546271
• 分子式: C14H17N9O
• 平均质量: 327.34448
• 单一同位素质量: 327.15560621
• SMILES: c1(nnn(c1)CC)NC(=O)Cn1ncc(c2nc(nc(c2)C)N)c1
• Canonical SMILES: CCn1nnc(c1)NC(=O)Cn1ncc(c1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C14H17N9O/c1-3-22-7-12(20-21-22)19-13(24)8-23-6-10(5-16-23)11-4-9(2)17-14(15)18-11/h4-7H,3,8H2,1-2H3,(H,19,24)(H2,15,17,18)
• InChIKey: OHHWZSPYJCDUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)pyrazol-1-yl]-N-(1-ethyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[4-(2-amino-6-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.843522
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.38239428
• LogD (pH = 7.4): 0.40202948
• Log P: 0.40243635
• 摩尔折射率: 112.3122 cm^3
• 极化性: 33.256035 Å^3
• 极化表面积: 129.43 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: 2
• Log P: -0.18
• LOG S: -2.74
• 极化表面积: 129.43 Å^2
• 可自由旋转的化学键: 5