2-methoxy-1-(4-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 447442
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c12c(c(nc(n2)C)N2CCN(C(=O)COC)CCC2)c(nn1C)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H24N6O2/c1-11-14-15(20(3)19-11)17-12(2)18-16(14)22-7-5-6-21(8-9-22)13(23)10-24-4/h5-10H2,1-4H3
• InChIKey: ZGXHLQJYMFGNBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.824701
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.25415576
• LogD (pH = 7.4): 0.35855058
• Log P: 0.3600589
• 摩尔折射率: 103.5041 cm^3
• 极化性: 34.552917 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.24
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3