1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine

• ChemBase编号: 638035
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c12c(nc(nc1N1CCC(Cn3ncc(c3)C)CC1)C)n(nc2)C
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C17H23N7/c1-12-8-19-24(10-12)11-14-4-6-23(7-5-14)17-15-9-18-22(3)16(15)20-13(2)21-17/h8-10,14H,4-7,11H2,1-3H3
• InChIKey: HTKVYLFHAQOXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[(4-methylpyrazol-1-yl)methyl]piperidine
• 别名: 1,6-dimethyl-4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1199298
• LogD (pH = 7.4): 2.2719376
• Log P: 2.2742682
• 摩尔折射率: 117.5561 cm^3
• 极化性: 35.262264 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -4.61
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 3