N-[2-(1H-imidazol-4-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 331072
• 分子式: C13H16N6
• 平均质量: 256.30634
• 单一同位素质量: 256.14364454
• SMILES: n12c(nc(cc1NCCc1nc[nH]c1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1c[nH]cn1)C
• InChI: InChI=1S/C13H16N6/c1-9-5-12(15-4-3-11-7-14-8-16-11)19-13(17-9)6-10(2)18-19/h5-8,15H,3-4H2,1-2H3,(H,14,16)
• InChIKey: KESJFOWLTDHZBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 27.069715 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: 14.448745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44706672
• LogD (pH = 7.4): 0.33026844
• Log P: 0.4022698
• 摩尔折射率: 84.1483 cm^3

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: 1.31
• LOG S: -2.19