1-methyl-4-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane

• ChemBase编号: 752509
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12c(nc(nc1N1CCN(CCC1)C)CCc1ccccc1)n(nc2)C
• Canonical SMILES: CN1CCCN(CC1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C20H26N6/c1-24-11-6-12-26(14-13-24)20-17-15-21-25(2)19(17)22-18(23-20)10-9-16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3
• InChIKey: BCWPMKLBGAOIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• 别名: 1-methyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethyl)-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): 0.3506334
• LogD (pH = 7.4): 2.1335676
• Log P: 3.3021805
• 摩尔折射率: 117.5109 cm^3
• 极化性: 40.067684 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4