2-[4-(2-aminopyrimidin-4-yl)-1H-pyrazol-1-yl]-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 709574
• 分子式: C18H17N9O
• 平均质量: 375.38728
• 单一同位素质量: 375.15560621
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1ncc(c1)c1nc(ncc1)N
• Canonical SMILES: Nc1nccc(n1)c1cnn(c1)CC(=O)Nc1cc(nn1C)c1ccccn1
• InChI: InChI=1S/C18H17N9O/c1-26-16(8-15(25-26)14-4-2-3-6-20-14)24-17(28)11-27-10-12(9-22-27)13-5-7-21-18(19)23-13/h2-10H,11H2,1H3,(H,24,28)(H2,19,21,23)
• InChIKey: ATJGSBSWJQAOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-aminopyrimidin-4-yl)-1H-pyrazol-1-yl]-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(2-aminopyrimidin-4-yl)pyrazol-1-yl]-N-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(2-aminopyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.960601
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9874127
• LogD (pH = 7.4): 0.99117184
• Log P: 0.99122113
• 摩尔折射率: 125.7902 cm^3
• 极化性: 40.546482 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: 0.58
• LOG S: -2.43
• 极化表面积: 129.43 Å^2
• 可自由旋转的化学键: 5