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

• ChemBase编号: 611053
• 分子式: C18H17N9O
• 平均质量: 375.38728
• 单一同位素质量: 375.15560621
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c1)c1nc(ncc1)N
• Canonical SMILES: Nc1nccc(n1)c1cnn(c1)CC(=O)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C18H17N9O/c1-12-8-16(27(25-12)15-4-2-3-6-20-15)24-17(28)11-26-10-13(9-22-26)14-5-7-21-18(19)23-14/h2-10H,11H2,1H3,(H,24,28)(H2,19,21,23)
• InChIKey: CYOQCLUVKBHUSP-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-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(2-aminopyrimidin-4-yl)pyrazol-1-yl]-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(2-aminopyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.629769
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9520852
• LogD (pH = 7.4): 0.9560283
• Log P: 0.9560813
• 摩尔折射率: 115.7613 cm^3
• 极化性: 39.199986 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: 1.01
• LOG S: -2.8
• 极化表面积: 129.43 Å^2
• 可自由旋转的化学键: 5