1-[3-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoyl]piperidine-4-carbonitrile

• ChemBase编号: 504965
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c12c(n(nc2)C)ncnc1Nc1cc(C(=O)N2CCC(C#N)CC2)ccc1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)c1cccc(c1)Nc1ncnc2c1cnn2C
• InChI: InChI=1S/C19H19N7O/c1-25-18-16(11-23-25)17(21-12-22-18)24-15-4-2-3-14(9-15)19(27)26-7-5-13(10-20)6-8-26/h2-4,9,11-13H,5-8H2,1H3,(H,21,22,24)
• InChIKey: UNTDDOKWVDMQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoyl]piperidine-4-carbonitrile
• IUPAC传统名: 1-[3-({1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoyl]piperidine-4-carbonitrile
• 别名: 1-{3-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoyl}-4-piperidinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.712352
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93702096
• LogD (pH = 7.4): 1.3193585
• Log P: 1.3273706
• 摩尔折射率: 112.9387 cm^3
• 极化性: 37.69275 Å^3
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -5.35
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 3