6-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-9H-purine

• ChemBase编号: 345082
• 分子式: C16H21ClN8
• 平均质量: 360.84454
• 单一同位素质量: 360.15777039
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1ncnc2c1nc[nH]2)Cl)C
• InChI: InChI=1S/C16H21ClN8/c1-3-12-11(14(17)23(2)22-12)8-24-4-6-25(7-5-24)16-13-15(19-9-18-13)20-10-21-16/h9-10H,3-8H2,1-2H3,(H,18,19,20,21)
• InChIKey: WXKGMKWVXZIGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}-9H-purine
• 别名: 6-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.90372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4501154
• LogD (pH = 7.4): 1.4385881
• Log P: 1.5563712
• 摩尔折射率: 109.9179 cm^3
• 极化性: 37.04191 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.74
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4