6-ethyl-N,1-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 694056
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12c(nc(nc1N(Cc1c(CN3CCCC3)cccc1)C)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N(Cc2ccccc2CN2CCCC2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H28N6/c1-4-19-23-20(18-13-22-26(3)21(18)24-19)25(2)14-16-9-5-6-10-17(16)15-27-11-7-8-12-27/h5-6,9-10,13H,4,7-8,11-12,14-15H2,1-3H3
• InChIKey: YITIJTUUZPVPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,1-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N,1-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-N,1-dimethyl-N-[2-(1-pyrrolidinylmethyl)benzyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.85
• 极化表面积: 50.08 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40166843
• LogD (pH = 7.4): 2.0421436
• Log P: 3.857292
• 摩尔折射率: 122.5957 cm^3
• 极化性: 41.982613 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6