6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-9H-purin-2-amine

• ChemBase编号: 507700
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: n1(c2c(c3c4c(nc(n3)N)[nH]cn4)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C17H17N7/c1-9-4-5-12(13(6-9)24-11(3)7-10(2)23-24)14-15-16(20-8-19-15)22-17(18)21-14/h4-8H,1-3H3,(H3,18,19,20,21,22)
• InChIKey: PUJXICDVTDBXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-9H-purin-2-amine
• IUPAC传统名: 6-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]-9H-purin-2-amine
• 别名: 6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-9H-purin-2-amine

理论计算性质

JChem

• Acid pKa: 10.060817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5151997
• LogD (pH = 7.4): 2.5156834
• Log P: 2.516563
• 摩尔折射率: 94.1401 cm^3
• 极化性: 36.68296 Å^3
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.28
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 2