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

• ChemBase编号: 581865
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12c(N3CC(CC3)N(C)C)nc(nc1n(nc2)C)CCc1ccccc1
• Canonical SMILES: CN(C1CCN(C1)c1nc(CCc2ccccc2)nc2c1cnn2C)C
• InChI: InChI=1S/C20H26N6/c1-24(2)16-11-12-26(14-16)20-17-13-21-25(3)19(17)22-18(23-20)10-9-15-7-5-4-6-8-15/h4-8,13,16H,9-12,14H2,1-3H3
• InChIKey: PHHDALJSDMHYRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.06440801
• LogD (pH = 7.4): 1.7152183
• Log P: 3.362891
• 摩尔折射率: 117.1811 cm^3
• 极化性: 40.06768 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.16
• LOG S: -1.74
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5