N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 656058
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nn(c(c1)C)C)C
• Canonical SMILES: Cc1cc(NCc2cc(n(n2)C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H20N6/c1-9-6-14(16-8-13-7-10(2)20(5)19-13)21-15(17-9)11(3)12(4)18-21/h6-7,16H,8H2,1-5H3
• InChIKey: GHMRQXHIUICBAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.424122
• LogD (pH = 7.4): 1.4245642
• Log P: 1.4245698
• 摩尔折射率: 105.5884 cm^3
• 极化性: 30.576109 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.97
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 3