6-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-9H-purine

• ChemBase编号: 743219
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2)C)C
• InChI: InChI=1S/C18H24N8O/c1-12(2)8-13-9-14(24(3)23-13)18(27)26-6-4-25(5-7-26)17-15-16(20-10-19-15)21-11-22-17/h9-12H,4-8H2,1-3H3,(H,19,20,21,22)
• InChIKey: XHKDAJBROGZEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazin-1-yl}-9H-purine
• 别名: 6-{4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.839064
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1368902
• LogD (pH = 7.4): 1.2407777
• Log P: 1.2455004
• 摩尔折射率: 114.4682 cm^3
• 极化性: 38.29596 Å^3
• 极化表面积: 95.83 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: 0.36
• LOG S: -2.19
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4