4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 526277
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: Cc1nn(c2c1c(ncn2)N1CCCOC(C1)CN1CCCC1)C
• InChI: InChI=1S/C17H26N6O/c1-13-15-16(21(2)20-13)18-12-19-17(15)23-8-5-9-24-14(11-23)10-22-6-3-4-7-22/h12,14H,3-11H2,1-2H3
• InChIKey: ALBFRSZOJAFKFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 1,3-dimethyl-4-[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.681472
• LogD (pH = 7.4): -0.40225792
• Log P: 1.0234754
• 摩尔折射率: 106.4098 cm^3
• 极化性: 36.03196 Å^3
• 极化表面积: 59.31 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: 0.72
• LOG S: -1.22
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 3