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

• ChemBase编号: 631150
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2c(nc(n1)CCc1ccccc1)n(nc2)C)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)c1nc(CCc2ccccc2)nc2c1cnn2C)C
• InChI: InChI=1S/C20H24N6O/c1-14-12-21-18(27)10-11-26(14)20-16-13-22-25(2)19(16)23-17(24-20)9-8-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,21,27)
• InChIKey: FQKKXVTWBAWIFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
• 别名: 2-methyl-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: 14.125823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7972634
• LogD (pH = 7.4): 2.7973843
• Log P: 2.797386
• 摩尔折射率: 116.5481 cm^3
• 极化性: 39.741024 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: 0.07
• LOG S: -3.23
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4