N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 680100
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n12c(nc(cc1NCc1cc(n[nH]1)C(C)(C)C)C)cc(n2)C
• Canonical SMILES: Cc1cc(NCc2[nH]nc(c2)C(C)(C)C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C16H22N6/c1-10-6-14(22-15(18-10)7-11(2)21-22)17-9-12-8-13(20-19-12)16(3,4)5/h6-8,17H,9H2,1-5H3,(H,19,20)
• InChIKey: FMHSVXHNYNKICD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 98.8751 cm^3
• 极化性: 32.573112 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.420129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3563988
• LogD (pH = 7.4): 2.3573349
• Log P: 2.357347

Provided by Chembridge

• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.86