2-(4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)acetic acid

• ChemBase编号: 482831
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c12c(nc(nc1N1CCN(CC(=O)O)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCN(CC2)CC(=O)O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H22N6O2/c1-3-4-12-17-14-11(9-16-19(14)2)15(18-12)21-7-5-20(6-8-21)10-13(22)23/h9H,3-8,10H2,1-2H3,(H,22,23)
• InChIKey: IZSHUNKHNQVNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)acetic acid
• IUPAC传统名: (4-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)acetic acid
• 别名: [4-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.9904754
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3419621
• LogD (pH = 7.4): -1.3662611
• Log P: -1.3329768
• 摩尔折射率: 98.6351 cm^3
• 极化性: 32.928234 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -5.1
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5