N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-9H-purin-6-amine

• ChemBase编号: 610189
• 分子式: C12H15N7
• 平均质量: 257.2944
• 单一同位素质量: 257.13889352
• SMILES: c1(c(nn(c1)C)C)C(Nc1c2c([nH]cn2)ncn1)C
• Canonical SMILES: Cn1nc(c(c1)C(Nc1ncnc2c1nc[nH]2)C)C
• InChI: InChI=1S/C12H15N7/c1-7(9-4-19(3)18-8(9)2)17-12-10-11(14-5-13-10)15-6-16-12/h4-7H,1-3H3,(H2,13,14,15,16,17)
• InChIKey: XNOPPSBPXGCVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-9H-purin-6-amine
• IUPAC传统名: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-9H-purin-6-amine
• 别名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-9H-purin-6-amine

理论计算性质

JChem

• Acid pKa: 9.864864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34125715
• LogD (pH = 7.4): 0.46571112
• Log P: 0.4709697
• 摩尔折射率: 84.619 cm^3
• 极化性: 26.953142 Å^3
• 极化表面积: 84.31 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.74
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3