N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 410800
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CCc1c([nH]nc1C)C)C)C
• Canonical SMILES: Cc1cc(N(CCc2c(C)n[nH]c2C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H24N6/c1-10-9-16(23-17(18-10)11(2)12(3)21-23)22(6)8-7-15-13(4)19-20-14(15)5/h9H,7-8H2,1-6H3,(H,19,20)
• InChIKey: QOOPOGOGOGETFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.27392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.270728
• LogD (pH = 7.4): 2.2746687
• Log P: 2.274719
• 摩尔折射率: 104.4759 cm^3
• 极化性: 34.18033 Å^3
• 极化表面积: 62.11 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.4
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4