1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one

• ChemBase编号: 592803
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(nc(nc1N1CCC(=O)NCC1)CCc1ccccc1)n(nc2)C
• Canonical SMILES: O=C1NCCN(CC1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C19H22N6O/c1-24-18-15(13-21-24)19(25-11-9-17(26)20-10-12-25)23-16(22-18)8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,20,26)
• InChIKey: IBSHOAYPRZMWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
• 别名: 1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.074167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.281766
• LogD (pH = 7.4): 2.385395
• Log P: 2.3868914
• 摩尔折射率: 112.1293 cm^3
• 极化性: 37.900505 Å^3
• 极化表面积: 75.94 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: 1
• Log P: -0.42
• LOG S: -2.71
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4