6-ethyl-1-methyl-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 542535
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12c(c(nc(n1)CC)NCC1(CCN(CC1)C)c1ccccc1)cnn2C
• Canonical SMILES: CCc1nc(NCC2(CCN(CC2)C)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H28N6/c1-4-18-24-19(17-14-23-27(3)20(17)25-18)22-15-21(10-12-26(2)13-11-21)16-8-6-5-7-9-16/h5-9,14H,4,10-13,15H2,1-3H3,(H,22,24,25)
• InChIKey: UYTDGONUFHMXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1-methyl-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-1-methyl-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-1-methyl-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.879559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19926861
• LogD (pH = 7.4): 1.5430089
• Log P: 3.2323534
• 摩尔折射率: 122.4268 cm^3
• 极化性: 41.910038 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: 2.81
• LOG S: -3.25
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5