N-[2-(azepan-1-yl)-2-phenylethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 466566
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12c(c(nc(n1)C)NCC(N1CCCCCC1)c1ccccc1)cnn2C
• Canonical SMILES: Cc1nc(NCC(c2ccccc2)N2CCCCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H28N6/c1-16-24-20(18-14-23-26(2)21(18)25-16)22-15-19(17-10-6-5-7-11-17)27-12-8-3-4-9-13-27/h5-7,10-11,14,19H,3-4,8-9,12-13,15H2,1-2H3,(H,22,24,25)
• InChIKey: VASOOMHGUINLIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1-azepanyl)-2-phenylethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.222292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.039056122
• LogD (pH = 7.4): 1.4722657
• Log P: 3.532606
• 摩尔折射率: 122.0826 cm^3
• 极化性: 41.987526 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.75
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5