N-(3-hydroxy-3-methylbutyl)-N,2,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 517195
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N(CCC(O)(C)C)C)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C15H22N4O2/c1-10-8-13-16-12(9-11(2)19(13)17-10)14(20)18(5)7-6-15(3,4)21/h8-9,21H,6-7H2,1-5H3
• InChIKey: HNGVPCQDJNBBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-methylbutyl)-N,2,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-methylbutyl)-N,2,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(3-hydroxy-3-methylbutyl)-N,2,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.354306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7345673
• LogD (pH = 7.4): 0.7347539
• Log P: 0.7347563
• 摩尔折射率: 92.2293 cm^3
• 极化性: 30.444754 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.76
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4