1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 845873
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1(c2c(nc(n1)C)n(nc2)C)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)c1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C13H18N6O/c1-8-6-14-11(20)4-5-19(8)13-10-7-15-18(3)12(10)16-9(2)17-13/h7-8H,4-6H2,1-3H3,(H,14,20)
• InChIKey: FCGZTYZRUTUFFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.133111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57085115
• LogD (pH = 7.4): 0.5710271
• Log P: 0.5710294
• 摩尔折射率: 87.2252 cm^3
• 极化性: 28.407238 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -2.12
• LOG S: -0.7
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 1