1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 852644
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(C(=O)O)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)(Cc2ccccc2C)C(=O)O)c2c(n1)[nH]nc2
• InChI: InChI=1S/C19H22N6O2/c1-12-5-2-3-6-13(12)9-19(17(26)27)7-4-8-25(11-19)16-14-10-21-24-15(14)22-18(20)23-16/h2-3,5-6,10H,4,7-9,11H2,1H3,(H,26,27)(H3,20,21,22,23,24)
• InChIKey: TUAKIZNQPATOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-(2-methylbenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.111403
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1000153
• LogD (pH = 7.4): -0.19770353
• Log P: 1.2387687
• 摩尔折射率: 104.5446 cm^3
• 极化性: 38.509396 Å^3
• 极化表面积: 121.02 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: 3
• Log P: 2.18
• LOG S: -3.34
• 极化表面积: 121.02 Å^2
• 可自由旋转的化学键: 4