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

• ChemBase编号: 503443
• 分子式: C14H18N8
• 平均质量: 298.34632
• 单一同位素质量: 298.16544262
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C14H18N8/c1-8-5-9(2)22(20-8)10-3-4-21(6-10)13-11-12(17-7-16-11)18-14(15)19-13/h5,7,10H,3-4,6H2,1-2H3,(H3,15,16,17,18,19)
• InChIKey: GSOCOGKFLGTSDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.704867
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7613783
• LogD (pH = 7.4): 0.76250243
• Log P: 0.76453143
• 摩尔折射率: 96.2741 cm^3
• 极化性: 30.976072 Å^3
• 极化表面积: 101.54 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: 1.62
• LOG S: -2.76
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 2