N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-9H-purin-6-amine

• ChemBase编号: 848220
• 分子式: C13H17N7
• 平均质量: 271.32098
• 单一同位素质量: 271.15454358
• SMILES: c12c(ncnc1[nH]cn2)N(CCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C13H17N7/c1-9-6-10(2)20(18-9)5-4-19(3)13-11-12(15-7-14-11)16-8-17-13/h6-8H,4-5H2,1-3H3,(H,14,15,16,17)
• InChIKey: FQRJJKPUNNORLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-9H-purin-6-amine
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-9H-purin-6-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-9H-purin-6-amine

理论计算性质

JChem

• Acid pKa: 9.84296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8488388
• LogD (pH = 7.4): 0.9614862
• Log P: 0.9664695
• 摩尔折射率: 89.0611 cm^3
• 极化性: 28.717207 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.45
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4