N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 317353
• 分子式: C18H21N9O
• 平均质量: 379.41904
• 单一同位素质量: 379.18690634
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)Cn1ncc(c2c3c([nH]cn3)ncn2)c1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1ncc(c1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H21N9O/c1-18(2,3)12-5-13(26(4)25-12)24-14(28)8-27-7-11(6-23-27)15-16-17(21-9-19-15)22-10-20-16/h5-7,9-10H,8H2,1-4H3,(H,24,28)(H,19,20,21,22)
• InChIKey: XQQHPARUJKXYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(5-tert-butyl-2-methylpyrazol-3-yl)-2-[4-(9H-purin-6-yl)pyrazol-1-yl]acetamide
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.179803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5203866
• LogD (pH = 7.4): 1.524004
• Log P: 1.5247343
• 摩尔折射率: 126.0655 cm^3
• 极化性: 40.31149 Å^3
• 极化表面积: 119.2 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: 1.27
• LOG S: -3.05
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 5